Atomic Vibrations Research Articles

Strain-induced interstitial anionic electrons and superconductivity of monolayer BaCu

Abstract Recently, a novel electride, BaCu, which contains no light elements, has been both predicted and synthesized. This material adds to the list of inorganic two-dimensional (2D) interlayer electrides, including Ca2N and Y2C. However, the electride properties of the BaCu monolayer are not known, and its characteristics have not been thoroughly investigated. Here, our first-principles calculations indicated that the BaCu monolayer is a weak electride with few interstitial anionic electrons (IAEs). Notably, biaxial tensile strain can significantly alter the electronic properties of the BaCu monolayer, leading to the increase of IAEs. This strain causes a redistribution of charge from the Ba and Cu atoms to the IAEs. Additionally, the biaxial tensile strain induces superconductivity in the BaCu monolayer, and a notable increase in the critical superconducting transition temperature (Tc) to 0.2 K at 10% strain is observed. The coupling between the vibrations of the Cu atoms and IAEs plays a crucial role in this superconductivity. Our findings provide valuable insights into the relationship between the IAEs and superconductivity in the 2D electrides.

Structural Optimization of Chalcogenide Thin Films for Enhancing the Threshold Switching Performance.

This study conducts a comprehensive investigation into the physical properties of germanium telluride (GeTe, GT) thin films and their associated electronic devices to establish fundamental relationships that are essential for achieving reliable threshold switching (TS) characteristics. Chemical composition variations in GT thin films significantly influence their crystallinity, atomic vibration modes, chemical binding status, bandgap, and distribution of electronic traps. The increase in the tellurium (Te) content results in elevated Urbach energy, subsequently reducing the effective bandgap energy. Excluding GT8, trap energy increases proportionally with increasing Te content. Correlating electrical properties with physical characteristics reveals key conditions necessary for stable TS behavior: maintaining amorphous crystallinity, optimizing the chemical composition of the GT layer, and ensuring an appropriate bandgap and trap energy. These findings underscore the importance of precise chemical composition control for reliable TS performance. Insights from this study can guide nanoscale analyses of bonding structures in Te-based binary TS systems and present opportunities for material optimization across various applications.

Long-Range Anion Correlations Mediating Dynamic Anharmonicity and Contributing to Glassy Thermal Conductivity in Well-Ordered K2Ag4Se3.

Herein an extremely low (0.32‒0.25 Wm-1K-1) and glassy temperature-dependence (300-600K) of lattice thermal conductivity (κlat)in a monoclinic K2Ag4Se3 is reported. It is found that the effective carrier delocalization, contributed by the perfect p-d* hybridization paradigm, can efficiently facilitate the spatial transfer of electron cloud perturbations induced by the anisotropic thermal vibrations of Ag4 atoms, thereby favoring long-range Se‒Se correlations. The localized rattling-like vibration of Ag4 atoms induce short phonon lifetimes, large scattering phase space, and then a low particle-like propagation. While the correlated interactions mediated competitive expressions between bubble diagrams and loop diagrams can suppress the generation of wavelike phonons from off-diagonal coupling. Ultimately, the AgSe3 structural units can enable the dual confinement of both the particle-like propagation of phonons and wavelike tunneling of coherence. The study highlights that the correlated AgSe3 coordination units can simultaneously target particle-like and wavelike phonons and then reduce their contribution to the κlat by mediating long-range transfer of charge polarization. These fundamental advances will advance the design of crystalline materials with tailored thermal properties.

Phonon-mediated superconductivity in orthorhombic XS (X = Nb, Ta and W)

Abstract The unique three-dimensional (3D) orthorhombic NbS ($o$-NbS) synthesized in 1969 has recently been experimentally confirmed to be a superconductor [Ruan B B $et$ $al.$ 2023 Phys. Rev. B 108 174517]. However, there is currently no theoretical research on its superconducting mechanism. In this work, we investigate superconducting properties of $o$-NbS from first-principles calculations. Based on Eliashberg equation, it is found that the superconductivity is mainly originated from the coupling between the electrons of Nb-$4d$ orbitals and the vibrations of Nb atoms in the low-frequency region and the vibrations of S atoms in the high-frequency region. A superconducting transition temperature ($T_{c}$) of 10.7 K is obtained, which is close to the experimental value and higher than most transition-metal chalcogenides (TMCs). The calculated thermodynamic properties in the superconducting state, such as specific heat, energy gap, isotope coefficient, etc. also indicate that $o$-NbS is a conventional phonon-mediated superconductor. These results are consistent with recent experimental reports and provide a good understanding on superconducting mechanism of $o$-NbS. Furthermore, the TMCs of $o$-TaS and $o$-WS are also investigated, which belong to the same and neighboring groups as Nb, and find that $o$-$X$S ($X$ = Ta and W) are also phonon-mediated superconductors with $T_{c}$ of 8.9 K and 7.2 K, respectively.

Phonon modes and electron-phonon coupling at the FeSe/SrTiO3 interface.

The remarkable increase in superconducting transition temperature (Tc) observed at the interface of one-unit-cell FeSe films on SrTiO3 substrates (1 uc FeSe/STO)1 has attracted considerable research into the interface effects2-6. Although this high Tc is thought to be associated with electron-phonon coupling (EPC)2, the microscopic coupling mechanism and its role in the superconductivity remain elusive. Here we use momentum-selective high-resolution electron energy loss spectroscopy to atomically resolve the phonons at the FeSe/STO interface. We uncover new optical phonon modes, coupling strongly with electrons, in the energy range of 75-99 meV. These modes are characterized by out-of-plane vibrations of oxygen atoms in the interfacial double-TiOx layer and the apical oxygens in STO. Our results also demonstrate that the EPC strength and superconducting gap of 1 uc FeSe/STO are closely related to the interlayer spacing between FeSe and the TiOx terminated STO. These findings shed light on the microscopic origin of the interfacial EPC and provide insights into achieving large and consistent Tc enhancement in FeSe/STO and potentially other superconducting systems.

Thermal transport and spin–phonon interaction in magnetic Janus Cr2X3S3 (X = Br, I) monolayers

Comprehending the relationship between spin and phonons is essential to regulate the lattice thermal conductivity in 2D magnetic materials. Lattice thermal conductivity is a relevant part to consider in magnetic data storage and the working of spin-based devices. In this article, we examined the origin and effect of spin–phonon coupling (SPC) on the lattice thermal conductivity of pristine CrI3 monolayer-based Janus monolayers Cr2X3S3 (X=Br,I). We find a high SPC in these Janus monolayers due to in-plane Cr–S atomic vibrations. We observe a reduction in the lattice thermal conductivity at Janus monolayer magnetic states (∼52.3% in Cr2Br3S3 and ∼63.9% in Cr2I3S3) compared to its paramagnetic states. The analysis is also conducted to determine which magnetic state has more anharmonicity using potential energy wells. A wide range of 2D magnetic materials can benefit from our results in the future development of spin-based thermal devices.

Investigating zero-point vibrations of solid hydrogen via statistical moment method

Zero-point vibrations of solid hydrogen are investigated by analyzing the molecular mean-squared displacement (MSD) and mean-squared relative displacement functions within the statistical moment method approach in statistical mechanics. Numerical computations of these thermodynamic properties were conducted for solid hydrogen from 0 K to its phase transition temperature using the Wigner-Kirkwood mean-field potential derived from the Buckingham exp-6 potential. We have shown that the quantum-mechanical zero-point vibrations play an important role at low temperature. And these thermodynamic quantities increase with temperature, suggesting that both thermal and quantum effects play a significant role near the liquid-solid phase transition. The favorable consistency between our findings and the recent experimental inelastic neutron scattering measurements of MSD attests to the potential of SMM as a novel approach for determining the atomic vibrations of solid hydrogen. This approach allows us to study these effects including the anharmonicity of lattice vibrations.

Highly Polarization‐Sensitive Solar‐Blind Ultraviolet Photodetection Based on 1D Rb2CuCl3 Microwires

AbstractPolarization‐sensitive solar‐blind ultraviolet (UV) photodetectors are essential in both civilian and military applications. 1D perovskites derivative Rb2CuCl3 holds promise for polarization‐sensitive solar‐blind UV photodetectors due to its wide direct bandgap, anisotropic crystal structure, and long carrier lifetime. However, no studies on the polarization properties of Rb2CuCl3 are reported. Here, the electronic structural anisotropy of Rb2CuCl3 is confirmed by calculating the partial charge density distribution in the ac‐plane and bc‐plane. Then, the Raman‐active modes and corresponding atomic vibration modes are explored within the bc‐plane through joint experimental and theoretical Raman spectroscopy. Besides, angle‐resolved Raman, photoluminescence, and absorption spectroscopy reveal the intriguing anisotropic photoelectric characteristics of Rb2CuCl3 microwires (MWs). By using single Rb2CuCl3 MW as the photoactive layer, a polarization‐sensitive solar‐blind UV photodetector is fabricated, showing high photoresponsivity of 78 mA W−1 and photocurrent anisotropy ratio of ≈1.7 at 265 nm. Importantly, the proposed photodetectors without encapsulation exhibit excellent stability in ambient air, retaining the original photocurrent after two months, showcasing practical applicability. This study underscores the promise of Rb2CuCl3 for high‐performance polarization‐sensitive solar‐blind UV photodetectors, contributing valuable insights into its electronic structure, photoelectric properties, and practical applicability.

Element-Specific Ultrafast Lattice Dynamics in Monolayer WSe2.

We study monolayer WSe2 using ultrafast electron diffraction. We introduce an approach to quantitatively extract atomic-site-specific information, providing an element-specific view of incoherent atomic vibrations following femtosecond excitation. Via differences between W and Se vibrations, we identify stages in the nonthermal evolution of the phonon population. Combined with a calculated phonon dispersion, this element specificity enables us to identify a long-lasting overpopulation of specific optical phonons and to interpret the stages as energy transfer processes between specific phonon groups. These results demonstrate the appeal of resolving element-specific vibrational information in the ultrafast time domain.

Positive Effect of Camelina Intercropping with Legumes on Soil Microbial Diversity by Applying NGS Analysis and Mobile Fluorescence Spectroscopy

Camelina (Camelina sativa (L.) Crantz) is a valuable source of essential amino acids, especially sulphur-containing ones, which are generally lacking in leguminous crops, thus representing an alternative source of protein for both humans and farm animals. Rhizosphere soil samples from five experimental plots with mono- and mixed cultivations of three camelina cultivars, including two introduced varieties Cs1.Pro (Luna) and Cs2.Pro (Lenka) and one Bulgarian variety Cs3.Pro (local Bulgarian landrace) with variety 666 of vetch (Vicia sativa L.) (Cs3-Vs.Pro) and variety Mir of pea (Pisum sativum L.) (Cs3-Ps.Pro), were collected and analysed. The total DNA was isolated from the rhizosphere soils and the presence of the 16S rRNA gene was confirmed by amplification with the universal primer 16SV34. In the present study, the structure of the soil bacterial community in five different plots (Cs1.S.Pro, Cs2.S.Pro, Cs3.S.Pro, Cs3.Vs.S.Pro, and Cs3.Ps.S.Pro) where camelina was grown alone and by being intercropped with pea and vetch was analysed via a metagenomic approach. The number of observed species was highest in the local genotype of the camelina Cs3 grown alone, followed by soil from the intercropped variants Cs3-Vs and CsS-Ps. The soil bacterial communities differed between the sole cultivation of camelina and that grown with joint cultivation with vetch and peas, indicating that legumes considerably affected the growth and development of beneficial microorganisms by aspects such as nitrogen fixing, levels of nitrifying bacteria, and levels of phosphorus-dissolving bacteria, thus helping to provide better plant nutrition. The α-diversity indicated that bacterial communities in the rhizosphere were higher in soils intercropped with vetch and pea. The optical properties of cereals and legumes were determined by their energy structure, which includes both their occupied and free electronic energy levels and the energy levels of the atomic vibrations of the molecules or the crystal lattice.

Chitosan/CNDs coated Cu electrode surface has an electrical potential for electrical energy application

Polymers and nanomaterials had been widely applied at electrochemical chemosensor and biosensor. Developing technical energy is still much needed, especially using natural environmental friendly material. Both chitosan of biopolymer and carbon nanodots (CNDs) of nanomaterials are highly studied due to their extraordinary properties. The research focus on chitosan and chitosan/CNDs nanocomposite surface that was applied for electrical energy. Nanocomposite was coated on Cu electrode surface by using electroplating method. The coated electrode was dipped into oil samples. The dipped nanocomposite then was characterized by FTIR, XRD, SEM, and Chemosensor. Nanocomposite structure is still maintain its chemical compound, confirmed by FTIR and XRD, which still maintain amine group; hydroxyl group; and crystalinity of chitosan after CNDs intercoporation. Nanocomposite surface morphology show magnetite particle distribution that spreaded on the surface of electrode for both chitosan and CNDs nanocomposite, which is confirmed by SEM. The free dipping method is based on the sensitive material chitosan/CNDs as a chemosensor; the pressure process on the surface of the chitosan/CNDs sensitive material causes the interaction of metal ions and acid compounds, which involves an iontophoresis process where oil atoms that have been excited in the evaporation process will experience atomic vibrations due to electron transport which then the active groups on the Chemosensor directly absorb and bind metals and acids in oil use a chemisorption process which leads to the transfer of charge from the adsorption particles to the chemosensor surface to fill the holes so that a potential difference occurs in the form of electrical pulses which will then be captured by the Arduino system which will be converted into digital data. This process makes technological energy production in the form of electrical energy faster.

Determination of Photon Mass with its Main Physical Parameters Energy, Wavelength and Velocity

The excitation, transition, vibration and rotation of nuclei, atoms and molecules leading to the emission of all photons from gamma rays to radio waves as a result of the physical mechanisms responsible for excited states. The photon energy with its corresponding frequency, wavelength and distance can be determined by the main physical parameters (mass, distance, time) of the mentioned particles (Sanad, 2024). The photon mass as a particle can be determined by its main physical parameters (energy, wavelength, velocity). The determined photon mass is 2.2X10-34 kg and it is the same value of all electromagnetic radiation from gamma rays to radio waves.

Effect of hydrogen constraints on predicting thermal conductivity of hydrocarbons in molecular dynamics simulation

Large overestimation has been reported while predicting the thermal conductivity of hydrocarbons using an all-atom force field model in molecular dynamics (MD) simulations. Although it has been guessed as resulting from the high-frequency vibration of the hydrogen atoms and hydrogen constraints method is suggested to be employed to reduce the deviation, how hydrogen constraints affect the heat conduction and local structure of hydrocarbons in MD simulation is still not fully understood. In this work, the effect of hydrogen constraints on the prediction of thermal conductivity of n-decane in MD simulations with the all-atom force field is studied. The results show that the deviation of the thermal conductivity of n-decane can be narrowed down by 72.48 % in simulations if the hydrogen constraints with a SHAKE algorithm is employed. The analysis of heat flux decomposition indicates that employing hydrogen constraints can reduce the contribution of transport term and non-bonded interactions to the heat flux, which in turn can help improve the accuracy while predicting the thermal conductivity in MD simulations. Furthermore, results of the vibrational density of states show that hydrogen constraints can dismiss the high-frequency vibration mode of molecules, thus effectively reducing the overestimation of thermal conductivity of hydrocarbon systems in MD simulations. The findings of this work sheds light on the molecular mechanism of heat transfer in hydrocarbon systems.

Controlled Phonon Transport via Chemical Bond Stretching and Defect Engineering: The Case Study of Filled β-Mn-Type Phases.

Controlling the elastic properties of the material could become a powerful tool for tuning the thermal transport in solids. Nevertheless, the impact of the crystal structure, chemical bonding, and elastic properties on the lattice thermal conductivity remains to be elucidated. This is a pivotal issue for the advancement of thermoelectric (TE) materials. In this context, the influence of cation substitution in tetrahedral voids on the structural, thermal, and TE properties of α- and β-PbyGa6-xInxTe10─filled β-Mn-type phases─is reported here. The investigated materials show semiconducting behavior and a change from p- to n-type conductivity, depending on the chemical composition and temperature. Our findings indicate that the electronic transport in β-Mn-type phases is largely influenced by the substantial distortion of the Te framework, which causes the low weighted mobility and strong scattering of charge carriers. The presence of a significant anharmonicity of lattice vibrations results in the ultralow lattice thermal conductivity of PbyGa6-xInxTe10 materials. With increasing x, κL decreases from 0.59 to an extremely low value of 0.36 W m-1 K-1 at 298 K due to the decrease of bonding energy, intensification of anharmonic thermal vibrations of atoms, and formation of point defects. This work demonstrates the efficacy of utilizing the crystal structure and elastic properties to regulate phonon transport in functional materials.

Phonon Landau Quantization and Enhanced Lifetime in Deformed Graphene.

The pseudomagnetic field effect may offer unique opportunities for the emergence of intriguing phenomena. To date, investigations into pseudomagnetic field effects on phonons have been limited to sound waves in metamaterials. The revelation of this exotic effect on the atomic vibration of natural materials remains elusive. Our simulations of twisted graphene nanoribbons reveal well-defined Landau spectra and sublattice polarization of phonon states, mimicking the behavior of Dirac Fermions in magnetic fields. Both valley-specified helical edge currents and snake orbits are obtained. Analysis of dynamics indicates that phonon Landau states have extended lifetimes, which are crucial for the realization of Landau-level lasing. Our findings demonstrate the occurrence of the phonon pseudomagnetic field effect in natural materials, which has important implications for the mechanical tuning of phonon quantum states at the atomic scale.

Utilizing Molecular Dynamics Simulations, Machine Learning, Cryo-EM, and NMR Spectroscopy to Predict and Validate Protein Dynamics.

Protein dynamics play a crucial role in biological function, encompassing motions ranging from atomic vibrations to large-scale conformational changes. Recent advancements in experimental techniques, computational methods, and artificial intelligence have revolutionized our understanding of protein dynamics. Nuclear magnetic resonance spectroscopy provides atomic-resolution insights, while molecular dynamics simulations offer detailed trajectories of protein motions. Computational methods applied to X-ray crystallography and cryo-electron microscopy (cryo-EM) have enabled the exploration of protein dynamics, capturing conformational ensembles that were previously unattainable. The integration of machine learning, exemplified by AlphaFold2, has accelerated structure prediction and dynamics analysis. These approaches have revealed the importance of protein dynamics in allosteric regulation, enzyme catalysis, and intrinsically disordered proteins. The shift towards ensemble representations of protein structures and the application of single-molecule techniques have further enhanced our ability to capture the dynamic nature of proteins. Understanding protein dynamics is essential for elucidating biological mechanisms, designing drugs, and developing novel biocatalysts, marking a significant paradigm shift in structural biology and drug discovery.

Structural, electronic, and phonon properties of Gallium Sulfide (GaS)

In this study, we explore the geometric characteristics, electronic, and phonon properties, and specific heat capacity of the monolayer and bulk GaS systems. The approach relies on the density functional theory (DFT), which involves diverse atom vibrations and examines several key aspects: the energy band structures, the weighted band structure corresponding to van Hove singularities in the density of states, the phonon energy band structure where atoms dominate across different frequency ranges, and the analysis of the projected phonon density of states. On the other hand, the thermal properties at extremely low temperatures will be elucidated using in-plane and out-of-plane vibrations, phonon dispersion, and polarizations as key components of the analysis. This work holds significant importance, not only in the realm of fundamental physics but also in practical technical applications. Many of the anticipated outcomes presented in this research necessitate meticulous high-resolution experimental scrutiny for validation.

Green Synthesis, Spectroscopic, Electrochemical and Antifungal Characteristics of Ni-doped CeO2 Nanoparticles

This study intended to synthesize Nickel-doped Cerium oxide (Ni-CeO2 NPs) nanoparticles using Pedalium Murex leaf extract. X-ray diffraction (XRD) was used to investigate the structure of the Ni-CeO2 NPs. The XRD measurements showed that the Ni-CeO2 NPs crystallized into the face-centered cubic system. The Ni(1%)-CeO2 and Ni(3%)-CeO2 NP’s crystallite sizes were between 47[Formula: see text]nm and 59[Formula: see text]nm. FTIR and Raman spectral studies were conducted to investigate the sample’s atomic vibrations and chemical bonding. Energy-dispersive X-ray study and field-emission scanning electron microscopy were performed to examine the surface texture and chemical assembly of the Ni-CeO2 NPs. UV–Vis DRS spectrum study was performed to ascertain the reflectance characteristics and bandgap of Ni-CeO2 NPs. The Ni(1%)-CeO2 and Ni(3%)-CeO2 NPs were found to have bandgaps of 2.73[Formula: see text]eV and 2.82[Formula: see text]eV, respectively. Electrochemical impedance spectroscopy and cyclic voltammetry were employed to explore the electrochemical nature of Ni-CeO2 NPs and their capacitive properties at various scanning rates. Using the agar well-diffusion technique, the antifungal activities of Ni-CeO2 NPs were assessed. The experimental findings illustrate the utility of Ni-CeO2 NPs for supercapacitor electrode material and healthcare applications.

Thermal Rectification Modulation of Parallel Multiple Carbon/Boron Nitride Heteronanotubes.

Thermal rectification (TR) efficiency has always been an important concern for thermal rectifiers. However, in practical terms, the amount of heat conduction is equally not negligible. To get high values on both of them, the carbon nanotube arrays with high thermal conductivity and large heat conduction areas were considered, along with carbon/boron nitride heteronanotubes (CBNNTs) with excellent TR property. In our work, multiple CBNNT models are constructed, and the TR ratio under different conditions is investigated using nonequilibrium molecular dynamics, with double CBNNTs (D-CBNNTs) aligned in parallel as the main analytical object. It is shown that weakening the intertube coupling is an available way to enhance the TR ratio, and adjusting the heteronanotube length and spacing can also effectively regulate the TR. In the process of changing the coupling coefficient, we analyzed both phonon changes and atomic vibrations and got a good correspondence, and the BN region is more variable in D-CBNNTs. In addition, the covariation of phonon localization and intertube phonon exchange with the coupling coefficient results in an invariant backward heat flux in the D-CBNNT. Furthermore, by adjusting the carbon proportion and lowering the coupling coefficient in the model, an excellent TR ratio in four CBNNTs was obtained and its heat flux is even larger than the value at a carbon percentage of 50% in larger coupling. We fully utilized the phonon density of states, phonon participation rate, and mean square displacement. Our results demonstrate the possibility of multiple CBNNTs as thermal rectifiers and provide theoretical guidance for heteronanotube arrays to be applied.

G band enhancement in ABt-twisted trilayer graphene

G band, originating from the in-plane vibrations of carbon atoms, is the main signature in Raman spectroscopy of graphene-based systems. It is often used to characterize the sample quality and obtain molecular vibration information. Here we investigate the Raman spectroscopy of ABt-twisted trilayer graphene (ABt-TTG) and observe two enhancement centers for the G band across samples with different twist angles. To understand the origin of these two enhancement centers, we theoretically calculate the G band intensity of ABt-TTG based on the continuum model. We find that the theoretical calculations exhibit two prominent peaks corresponding to the experimental observations after Fermi velocity corrections. We also investigated the real and imaginary parts of Raman resonances, respectively, and explained the origins of two enhancements of ABt-TTG. By using Raman spectroscopy, evolutions of band structures of ABt-TTG with respect to the twist angles can be characterized, which extends the potential applications of the Raman method in the investigation of electronic structures of graphene-based systems.