High Phonon Research Articles

Temperature-Dependent Raman Scattering and Correlative Investigation of AlN Crystals Prepared Using a Physical Vapor Transport (PVT) Method

Ultrawide bandgap (UWBG) AlN c- and m-face crystals have been prepared using the physical vapor transport (PVT) method and studied penetratively using temperature-dependent (TD) Raman scattering (RS) measurements under both visible (457 nm) and DUV (266 nm) excitations in 80–870 K, plus correlative atomic force microscopy (AFM) and variable-angle (VA) spectroscopic ellipsometry (SE). VASE identified their band gap energy as 6.2 eV, indicating excellent AlN characteristics and revealing Urbach energy levels of about 85 meV. Raman analyses revealed the residual tensile stress. TDRS shows that the E2(high) phonon lifetime decayed gradually in the 80–600 K range. Temperature has the greater influence on the stress of m-face grown AlN crystal. The influence of low temperature on the E2(high) phonon lifetime of m-plane AlN crystal is greater than that of the high-temperature region. By way of the LO-phonon and plasma coupling (LOPC), simulations of A1(LO) modes and carrier concentrations along different faces and depths in AlN crystals are determined. These unique and significant findings provide useful references for the AlN crystal growth and deepen our understanding on the UWBG AlN materials.

A transition edge sensor operated in coincidence with a high sensitivity athermal phonon sensor for photon coupled rare event searches

A transition edge sensor operated in coincidence with a high sensitivity athermal phonon sensor for photon coupled rare event searches

High thermal energy storage of the two-dimensional Al2Te3 semiconductor: DFT study of stability, electronic, phonon, thermal, and optical properties based on GGA and HSE06

The present study investigates the structural, electronic, thermal, and optical properties of a novel two-dimensional Al2Te3 using GGA and HSE06 functional in the framework of density functional theory. The formation energy, the phonon dispersion, and AIMD calculations confirm the structural, dynamical, and thermal stability of Al2Te3, respectively. The electronic band structure and partial density of states indicate the semiconducting characteristics of 2D Al2Te3 with band gap values of 1.92 eV (GGA) and 2.78 eV (HSE06). The thermal properties of Al2Te3 reveal a high heat capacity due to a very high phonon density of states. This property signifies the material's growing ability to store thermal energy. Thus the entropy demonstrates a continuous increase with temperature, adhering to the second law of thermodynamics. The analysis of optical properties of Al2Te3 demonstrates strong light interaction in the ultraviolet, UV, region, and the optical band gap is found to be larger than the electronic band gap for both GGA and HSE06 functional due to indirect behavior of the band gap. Furthermore, the static dielectric function, refractive index, and optical conductivity are found to be smaller in the case of HSE06 compared to the GGA which may be due to reduced transition probability, and less screening effects including in the HSE06 functional. These findings offer valuable insights into the potential applications of Al2Te3 in various fields, including thermal energy storage and optoelectronics.

Tailoring Ni/Fe Doping for Superior Thermoelectric Performance of Zr2Ni2−xFexSnSb (x = 0.30, 0.35, 0.40) High‐Entropy Alloys

Half‐Heusler (hH) compounds are emerging as promising materials for thermoelectric applications, owing to their exceptional mechanical and thermal stability, combined with the absence of toxic elements. These characteristics make hH compounds an attractive subject for detailed study and potential use in advanced thermoelectric systems. However, its thermoelectric applicability is limited because of high lattice thermal conductivity (κl). Various strategies, such as phase separation, grain‐boundary scatterings, and electron–phonon interactions, have been used to reduce κl, which enhances phonon scatterings. Recently, high‐entropy hH alloys have gained significant attention due to their distorted structure that inherently incorporates high phonon scattering features, addressing the key issue of hH. Herein, hH high‐entropy alloys (Zr2Ni2−xFexSnSb; x = 0.30, 0.35, 0.40) have been synthesized by arc melting and heat treatment. A significantly reduced lattice thermal conductivities (<2.25 W mK−1 at 985 K) are obtained due to the presence of multicomponents, which scatter phonon significantly. Experimental observation is very well complimented with density functional theory findings by analyzing phonon dispersions, chemical bonding, group velocities, and anharmonicity. Thereby, it is demonstrated that a high thermoelectric figure of merit is achieved in the proposed hH high‐entropy alloys by strengthening the phonon scatterings.

Critical factors influencing electron and phonon thermal conductivity in metallic materials using first-principles calculations

Understanding the thermal transport of various metals is crucial for many energy-transfer applications. However, due to the complex transport mechanisms varying among different metals, current research on metallic thermal transport has been focusing on case studies of specific types of metallic materials. A general understanding of the transport mechanisms across a broad spectrum of metallic materials is still lacking. In this work, we perform first-principles calculations to determine the thermal conductivity of 40 representative metallic materials, within a range of 8-456 W mK-1. Our predicted values of electrical and thermal conductivity are in good agreement with available experimental results. Based on the data of separated electron and phonon thermal conductivity, we employ a statistical approach to examine nine factors derived from previous understandings and identify the critical factors determining these properties. For electrons, although a high electron density of states around the Fermi level implies more conductive electrons, we find it counterintuitively correlates with low electron thermal conductivity. This is attributed to the enlarged electron-phonon scattering channels induced by substantial electrons around the Fermi level. Regarding phonons, we demonstrate that among all the studied factors, Debye temperature plays the most significant role in determining the phonon thermal conductivity, despite the phonon-electron scattering being non-negligible in some transition metals. Correlation analysis suggests that Debye temperature has the highest positive correlation coefficient with phonon thermal conductivity, as it corresponds to a large phonon group velocity. Additionally, Young's modulus is found to be closely correlated with high phonon thermal conductivity and contribution. Our findings of simple factors that closely correlate with the electron and phonon thermal conductivity provide a general understanding of various metallic materials. They may facilitate the discovery of novel materials with extremely high or low thermal conductivity, or be used as descriptors in machine learning to accurately predict the thermal conductivity of metals in the future.

First-principles study of the electron and phonon transport properties in monolayer boron monosulfide

Abstract Motivated by the excellent electronic properties of theoretical proposed monolayer boron monosulfides (BS) binary materials, which belong to a light-element member of the group IIIA chalcogenides family, we have investigated the electron and phonon transport properties of three monolayer phases of BS (α, β and γ) using first-principles and Boltzmann transport theory methods. The calculated electronic structures show that α- and β-BS are semiconductors with indirect bandgaps of 4.01 eV and 3.87 eV, respectively, whereas the γ-BS is a semiconductor with a direct bandgap of 2.97 eV. Additionally, due to their light carrier effective masses, superior high carrier mobilities are observed, thus bringing high Seebeck coefficients. We also find that due to the absence of imaginary phonon frequencies, the three monolayer phases of BS show dynamical stability. The phonon group velocity and relaxation time are also calculated to analyze the phonon thermal conductivity. We find that strong phonon scattering makes γ-BS monolayer possess extremely low phonon thermal conductivity (1.2 and 2.7 Wm−1K−1 along the x and y directions at 300 K, respectively), whereas α- and β-BS monolayers show a relatively high phonon thermal conductivity. Therefore, the highest predicted ZT value of 1.7 ( n -type) at 700 K is obtained for monolayer γ-BS along the x direction. However, α- and β-BS monolayers have extremely low ZT values. Our results reveal that the γ-BS monolayer has wider promising applications in high performance thermoelectric material than α- and β-BS monolayers.

Impact of Temperature and Substrate Type on the Optical and Structural Properties of AlN Epilayers: A Cross-Sectional Analysis Using Advanced Characterization Techniques.

AlN, with its ultra-wide bandgap, is highly attractive for modern applications in deep ultraviolet light-emitting diodes and electronic devices. In this study, the surface and cross-sectional properties of AlN films grown on flat and nano-patterned sapphire substrates are characterized by a variety of techniques, including photoluminescence spectroscopy, high-resolution X-ray diffraction, X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and Raman spectroscopy. The results indicate that different sapphire substrates have minimal impact on the photoluminescence spectrum of the epitaxial films. As the temperature increased, the radius of curvature of the AlN films increased, while the warpage decreased. The AlN films grown on nano-patterned substrates exhibited superior quality with less surface oxidation. During the growth of AlN thin films on different types of substrates, slight shifts in the energy bands occurred due to differences in the introduction of carbon-related impurities and intrinsic defects. The Raman shift and full width at half maximum (FWHM) of the E2(low), A1(TO), E2(high), E1(TO), and E1(LO) phonon modes for the cross-sectional AlN films varied with the depth and temperature. The stress state within the film was precisely determined with specific depths and temperatures. The FWHM of the E2(high) phonon mode suggests that the films grown on nano-patterned substrates exhibited better crystalline quality.

Bulk Single Crystals and Physical Properties of Rutile GeO2 for High‐Power Electronics and Deep‐Ultraviolet Optoelectronics

The top‐seeded solution growth for rutile GeO2 single crystals using alkali carbonates or fluorides as flux is applied. Structural data of obtained single crystals confirm the rutile phase with a = b = 4.3966 Å and c = 2.8612 Å. The crystals with diameter of 5–15 mm are either undoped or intentionally doped with Sb5+, Sn4+, Al3+, Ga3+, and F− ions. It is found that Sb5+ is a very efficient n‐type donor enabling free electron concentration even above 1020 cm−3; thus, Sb‐doped GeO2 is a potential substrate for vertical power devices. In contrast, crystals doped with Al and Ga do not show p‐type conductivity suggested by the theory. The onset of the absorption occurs at 5.0 and 5.5 eV perpendicular and parallel to the c‐axis, respectively. Rutile GeO2 shows a very intense photoluminescence peaking at 420 nm (blue) and 520 nm (green). Raman spectra show narrow lines, in particular at high phonon energy (B1g, 170 cm−1). Prepared wafers show FWHM values of rocking curves below 30 arcsec and polishing is achieved down to RMS roughness of 0.15 nm. Transmission electron microscopy images do not show point or extended structural defects with uniform Sb distribution.

Analysis of the high-temperature transport property in GaN-based single and double heterostructures

GaN-based heterostructures have been proved to be excellent candidates for high-voltage, large-power, high-frequency and high-temperature application fields, thanks to their superior material properties. To further improve the carriers’ confinement, using InGaN channel layer or introducing AlGaN back barrier layer is promoted. These structures are also proved to be favorable for the robust electron mobility at high temperature. However, the reason solely rests on the longitudinal optical (LO) phonon scattering and the behind mechanism is still absent. This work compares the temperature-dependent electronic transport properties in three groups of GaN-based heterostructures, including GaN-based single heterostructure (SH) with/without AlN interlayer, GaN-based SH and double heterostructure (DH), and GaN-based DH with AlGaN or GaN channel layer. The advantageous high-temperature mobility is attributed to the enhanced LO phonon energy in heterostructures. By self-consistent calculations of the Schrödinger–Poisson equations, a close relation between the narrow electron distribution in the quantum well with the high LO phonon energy, and consequently superior mobility at high temperature is implied. The results provide a simple strategy for the optimized design of the GaN-based heterostructures outperforming at high temperature.

Preparation and significant enhancement of upconversion luminescence of α-Ba2ScAlO5:Yb3+/Er3+ phosphors by Ca2+ ions doping

The intensity of upconversion luminescence (UCL) poses a significant challenge for oxides characterized by high phonon energy. Herein, a significant enhancement of red UCL is achieved through the introduction of an intermediate band (IB) in α-Ba2ScAlO5: Yb3+/Er3+ by Ca2+ ions doping. The absorption spectra verify the existence of the IB. The IB of α-Ba2ScAlO5: Yb3+/Er3+/Ca2+ increases the host's absorption of excited photons, provides more electrons for the excitation of Er3+, and realizes the enhancement of UCL emission. The optimal concentration of Ca2+ in α-Ba2ScAlO5: 0.2Yb3+, 0.03Er3+ is 0.15. Compared with undoped Ca2+ samples, the red and green UCL intensity of α-Ba2ScAlO5: Yb3+, Er3+, 0.15Ca2+ increased by 48.2 and 10.6 times, respectively. The mechanism of Ca2+ enhanced UCL was investigated by analyzing the UCL spectra, absorption spectra and lifetime decay curves of α-Ba2ScAlO5: Yb3+/Er3+/Ca2+. The temperature-dependent UCL properties of α-Ba2ScAlO5: Yb3+/Er3+/Ca2+ were also studied by the 2H11/2 (525 nm) and 4F9/2 (667 nm) energy level radiation transitions. The observed linear correlation between luminescence intensity and temperature, coupled with its high sensitivity, indicates the promising potential for temperature sensing applications. This study not only opens a new avenue for enhancing UCL but also holds significant implications for sparking widespread interest in non-contact temperature sensing applications leveraging UCL.

Research on optical performance of Ln2O2S:Er3+/Yb3+ (Ln = La/Gd/Y) phosphors based on different phonon energies.

It is crucial to explore the intrinsic mechanisms that influence thermometric sensitivity. This study investigates the optical performance of materials with the same crystal structure but different phonon energies. Ln2O2S:Er3+/Yb3+ (Ln = La/Gd/Y) phosphors with similar morphology and particle sizes were prepared to systematically study the influence of different phonon energy matrices on optical properties. The intrinsic mechanism was elucidated through the matching degree between the energy gap and phonon energy, Judd-Ofelt (J-O) theory, and quantum dielectric theory. It was ultimately concluded that the combination of high phonon energy with a large Ω2 and a small Ω6 is beneficial for enhancing the sensitivity of temperature sensing materials.

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba2ZnAs2 and Ba2ZnSb2

ABSTRACTThermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two‐dimensional materials, Ba2ZnAs2 and Ba2ZnSb2, and investigated their stability, mechanical characteristics, and TE properties using first‐principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m−2. Moreover, they are indirect semiconductors with band‐gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p‐type Seebeck coefficient of approximately 0.72 and 0.29 mV K−1 at 300 K. Furthermore, they have significant anisotropic TE power factor along the a‐ and b‐axis, with maxima of 1.19 and 0.75 mW m−1 K−2 at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low‐lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK−1 along the a‐/b‐axis. Ultimately, Ba2ZnAs2 and Ba2ZnSb2 can deliver high‐performance TE transport with high figures‐of‐merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K.

Superconductivity in CaH6\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{6}$$\\end{document} and ThH10\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{10}$$\\end{document} through fully ab initio Eliashberg method and self-consistent Green’s function

Pressurized hydrogen-based superconductors are phonon-mediated superconductors that exhibit high phonon frequencies. In these superconductors, in addition to the density of states (DOS) at the Fermi energy (EF\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E_F$$\\end{document}), the energy dependence of the DOS around EF\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E_F$$\\end{document} becomes important for evaluating their transition temperature (Tc\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$T_c$$\\end{document}). Systems with peak structures in the DOS around EF\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E_F$$\\end{document}, such as Im3¯m\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Im\\bar{3}m$$\\end{document} H3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{3}$$\\end{document}S and Fm3¯m\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Fm\\bar{3}m$$\\end{document} LaH10\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{10}$$\\end{document}, highlight this point. We use the fully ab initio Eliashberg method to investigate this phenomenon in Im3¯m\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Im\\bar{3}m$$\\end{document} CaH6\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{6}$$\\end{document} and Fm3¯m\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Fm\\bar{3}m$$\\end{document} ThH10\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{10}$$\\end{document} with a dip structure in their DOS around EF\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$E_F$$\\end{document}. Our calculated Tc\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$T_c$$\\end{document} values (225–235 K for CaH6\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{6}$$\\end{document} at 200 GPa and 156–158 K for ThH10\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{10}$$\\end{document} at 170 GPa) are quantitatively consistent with the experimental results. Remarkably, our results from the self-consistent treatment of the electron Green’s function contrasts with those cases with a peak structure in the DOS. This finding unifies the understanding of how DOS structures influence the evaluation of Tc\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$T_c$$\\end{document}.

Ab-initio insights into the mechanical, phonon, bonding, electronic, optical and thermal properties of hexagonal W2N3 for prospective applications

We thoroughly investigated the structural, mechanical, electronic, vibrational, optical, thermodynamic, and a number of thermophysical properties of W2N3 compound through first-principles calculations using the DFT based formalism. The calculated structural parameters show very good agreement with the available theoretical and experimental results. The mechanical and dynamical stabilities of this compound have been investigated theoretically from the elastic constants and phonon dispersion curves. The Pugh's and Poisson's ratios of W2N3 are located quite close to the brittle/ductile borderline. W2N3 is elastically anisotropic. The calculated electronic band structure and density of states reveal that W2N3 is conducting in nature. The Fermi surface topology has also been explored. The analysis of charge density distribution map shows that W atoms have comparatively high electron density around compared to the N atoms. Presence of covalent bondings between W–N, W–W, and N–N atoms are anticipated. High melting temperature and high phonon thermal conductivity of W2N3 imply that the compound has potential to be used as a heat sink system. The optical characteristics show anisotropy. The compound can be used in optoelectronic devices due to its high absorption coefficient and low reflectivity in the visible to ultraviolet spectrum. Furthermore, the quasi-harmonic Debye model is used to examine temperature and pressure dependent thermal characteristics of W2N3 for the first time.

Optical, Structural, and Synchrotron X-ray Absorption Studies for GaN Thin Films Grown on Si by Molecular Beam Epitaxy.

GaN on Si plays an important role in the integration and promotion of GaN-based wide-gap materials with Si-based integrated circuits (IC) technology. A series of GaN film materials were grown on Si (111) substrate using a unique plasma assistant molecular beam epitaxy (PA-MBE) technology and investigated using multiple characterization techniques of Nomarski microscopy (NM), high-resolution X-ray diffraction (HR-XRD), variable angular spectroscopic ellipsometry (VASE), Raman scattering, photoluminescence (PL), and synchrotron radiation (SR) near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. NM confirmed crack-free wurtzite (w-) GaN thin films in a large range of 180-1500 nm. XRD identified the w- single crystalline structure for these GaN films with the orientation along the c-axis in the normal growth direction. An optimized 700 °C growth temperature, plus other corresponding parameters, was obtained for the PA-MBE growth of GaN on Si, exhibiting strong PL emission, narrow/strong Raman phonon modes, XRD w-GaN peaks, and high crystalline perfection. VASE studies identified this set of MBE-grown GaN/Si as having very low Urbach energy of about 18 meV. UV (325 nm)-excited Raman spectra of GaN/Si samples exhibited the GaN E2(low) and E2(high) phonon modes clearly without Raman features from the Si substrate, overcoming the difficulties from visible (532 nm) Raman measurements with strong Si Raman features overwhelming the GaN signals. The combined UV excitation Raman-PL spectra revealed multiple LO phonons spread over the GaN fundamental band edge emission PL band due to the outgoing resonance effect. Calculation of the UV Raman spectra determined the carrier concentrations with excellent values. Angular-dependent NEXAFS on Ga K-edge revealed the significant anisotropy of the conduction band of w-GaN and identified the NEXAFS resonances corresponding to different final states in the hexagonal GaN films on Si. Comparative GaN material properties are investigated in depth.

In-plane thermal conductivity of hexagonal boron nitride from 2D to 3D

The in-plane thermal conductivity of hexagonal boron nitride (h-BN) with varying thicknesses is a key property that affects the performance of various applications from electronics to optoelectronics. However, the transition of the thermal conductivity from two-dimensional (2D) to three-dimensional (3D) h-BN remains elusive. To answer this question, we have developed a machine learning interatomic potential within the neuroevolution potential (NEP) framework for h-BN, achieving a high accuracy akin to ab initio calculations in predicting its thermal conductivity and phonon transport from monolayer to multilayers and bulk. Utilizing molecular dynamics simulations based on the NEP, we predict the thermal conductivity of h-BN with a thickness up to ∼100 nm, demonstrating that its thermal conductivity quickly decreases from the monolayer and saturates to the bulk value above four layers. The saturation of its thermal conductivity is attributed to the little change in phonon group velocity and lifetime as the thickness increases beyond four layers. In particular, the weak thickness dependence of phonon lifetime in h-BN with a nanoscale thickness results from its extremely high phonon focusing along the in-plane direction. This research bridges the knowledge gap of phonon transport between 2D and 3D h-BN and will benefit the thermal design and performance optimization of relevant applications.

Photoluminescence Emission Efficiency Analysis Methodology by Integrating Raman Spectroscopy of the A1(LO) and E2(high) Phonons in a GaInN/GaN Heterostructure

Microscopic lattice vibration images of the E2(high) mode (E2H) and another mode of A1(LO) (A1L) or the higher energy branch of LO‐phonon−plasmon coupling mode (LOPC+) in a Ga0.95In0.05N film on a GaN template are obtained by Raman scattering spectroscopy using a 325 nm laser. The increase in temperature by increasing the laser power is obtained from the decrease in the energy of E2H and the theoretical formula comprising two terms based on the mode energy variation of the bulk material and the thermal strain effect. Using the obtained temperature and the energy shift of the LOPC+, the mapping images of the temperature and electron density in the x–y plane are simultaneously obtained. This image provides the spatial variation of photoluminescence (PL) emission efficiency, given as PL intensity per electron. This method enables the quantitative discussion on photo‐emission efficiency even in the regions of low or high carrier density affected by carrier transport. In the investigated area, a region with a lower PL efficiency is found despite a higher electron density and lower temperature increase than the surrounding region. This imaging analysis is feasible in integrating the carrier and thermal energy transports and recombination processes in carrier dynamics study.

Terahertz SWNT-based fluidic chip for sensing enantioselectivity

Enantioselectivity sensing is crucial in biological systems due to the impact of the selective behaviors of chiral compounds on their targets. Conventional approaches for detecting enantioselectivity are restricted by the presence of high phonon energy, complex device manufacturing processes, low sensitivity, and the need for large sample sizes. Here, we propose a single-walled carbon nanotube (SWNT)-based fluidic chip that uses terahertz (THz) optical rotatory dispersion (ORD) spectroscopy to detect tartaric acids with high selectivity in very small amounts of liquid. The chip is composed of tailored U-shaped metasurfaces that show significant amplification of the near-field around the typical peaks of tartaric acids in the ORD spectrum. Additionally, it includes subwavelength gratings made of SWNTs, allowing for accurate detection of polarization angles. The limit of detection (LOD) for d-tartaric acid and l-tartaric acid are 17.9 mg/L and 11.0 mg/L, respectively. The sensitivities are superior to those of UV ORD or CD spectrometers. Furthermore, the presence of tartaric acid in wine is effectively identified, with a LOD of 25.60 mg/L. This technological development provides a significant improvement in chiral analysis by allowing for quick, highly sensitive, and precise detection of enantiomers.

Hydrogenation driven ultra-low lattice thermal conductivity in β 12 borophene

Borophene gathered large interest owing to its polymorphism and intriguing properties such as Dirac point, inherent metallicity, etc but oxidation limits its capabilities. Hydrogenated borophene was recently synthesised experimentally to harness its applications. Motivated by experimental work, in this paper, using first-principles calculations and Boltzmann transport theory, we study the freestanding β 12 borophene nanosheet doped and functionalised with hydrogen (H), lithium (Li), beryllium (Be), and carbon (C) atoms at different β 12 lattice sites. Among all possible configurations, we screen two stable candidates, pristine and hydrogenated β 12 borophene nanosheets. Both nanosheets possess dynamic and mechanical stability while the hydrogenated sheet has different anisotropic metallicity compared to pristine sheet leading to enhancement in brittle behaviour. Electronic structure calculations reveal that both nanosheets host Dirac cones (DCs), while hydrogenation leads to shift and enhancement in tilt of the DCs. Further hydrogenation leads to the appearance of additional Fermi pockets in the Fermi surface. Transport calculations reveals that the lattice thermal conductivity changes from 12.51 to 0.22 W m−1 K−1 (along armchair direction) and from 4.42 to 0.07 W m−1 K−1 (along zigzag direction) upon hydrogenation at room temperature (300 K), demonstrating a large reduction by two orders of magnitude. Such reduction is mainly attributed to decreased phonon mean free path and relaxation time along with the enhanced phonon scattering rates stemming from high frequency phonon flat modes in hydrogenated nanosheet. Comparatively larger weighted phase space leads to increased anharmonic scattering in hydrogenated nanosheet contributing to ultra-low lattice thermal conductivity. Consequently, hydrogenated β 12 nanosheet exhibits a comparatively higher thermoelectric figure of merit (∼0.75) at room temperature along armchair direction. Our study demonstrates the effects of functionalisation on transport properties of freestanding β 12 borophene nanosheets which can be utilised to enhance the thermoelectric performance in two-dimensional (2D) systems and expand the applications of boron-based 2D materials.

Superconductivity and electron self-energy in tungsten-sulfur-hydride monolayer

Hydrogen-rich structures have recently gained attention as a candidate for room-temperature superconductors. Hydrogen has high phonon frequencies and can be an ideal component for superconductors if it also exhibits strong electron–phonon coupling. In bulk materials, this has been achieved only under very high pressure. Two-dimensional hydrogen-decorated materials can also be expected to become superconductors. Recently, it was shown that a Janus MoSH monolayer can be synthesized (Lu et al 2017 Nat. Nanotechnol. 12 744–9), and a theoretical investigation of this MoSH monolayer claimed that T c = 28.58 K at atmospheric pressure (Liu et al 2022 Phys. Rev. B 105 245420). In this work, we propose that tungsten sulfur hydride (WSH) is also a superconducting Janus monolayer. The Tc is carefully calculated with very high resolution via the Eliashberg spectral function and the electron self-energy. We find that WSH is a conventional BCS superconductor with T c = 12.2 K at ambient pressure. For practical applications, sensitive dependence on substrate is inferred. We also reported the electron self-energy of WSH, which can be compared directly with future measurements from angle-resolved photoelectron spectroscopy.