Electron Phonon Research Articles

Exploring Unconventional Electron Distribution Patterns: Contrasts Between FeSe and FeSe/STO Using an Ab Initio Approach

For more than a decade, the unusual distribution of electrons observed in ARPES (angle-resolved photoemission spectroscopy) data within the energy range of ~30 meV to ~300 meV below the Fermi level, known as the ARPES energy range, has remained a puzzle in the field of iron-based superconductivity. As the electron–phonon coupling of FeSe/SrTiO3 is very strong, our investigation is centered on exploring the synergistic interplay between spin-density waves (SDW) and charge-density waves (CDW) with differential phonons at the interface between antiferromagnetic maxima and minima under wave interference. Our analysis reveals that the synergistic energy is proportional to the ARPES energy range, as seen in the comparison between FeSe and FeSe/SrTiO3. This finding may suggest that the instantaneous interplay between these intricate phenomena may play a role in triggering the observed energy range in ARPES.

Electronic structure, lattice dynamics and superconductivity in Li2CuX and LiCu2X (X = Si, Ge and Sn) Heusler compounds

First-principles computational methods have been employed to explore the electronic, lattice dynamics, and superconducting properties of the intermetallic Heusler compounds Li2CuX and LiCu2X (X = Si, Ge, or Sn). The electronic structure calculations suggest that all of these compounds exhibit metallic properties. The dynamic stability of the compounds has been examined by computing the phonon dispersion spectra and phonon density of states. Six out of twelve phases are found to be dynamically stable. Additionally, the superconductivity of stable and metastable compounds has been investigated using the electron–phonon-mediated mechanism. In calculations, it turns out that, regular cubic full Heusler Fm-3m LiCu2Ge exhibited the highest superconducting critical temperature (Tc) of 2.0 K, with a calculated electron–phonon coupling constant (λ) of 0.58.

Band order reversal and valley engineering driving to dual high electron and hole mobility in strained monolayer BS

Strain engineering is an effective method to tune the physical properties of materials. In this work, we found that applying 5% biaxial compression to monolayer boron sulfur can simultaneously induce a band order reversal of valence bands and valley engineering of conduction bands. This change significantly enhances the room temperature intrinsic mobility, boosting it from 2 to 260 cm2 V−1 s−1 for holes and 63 to 543 cm2 V−1 s−1 for electrons. The high hole mobility surpasses that of bulk GaN and silicon. We further demonstrate that the valence band order reversal not only lifts the px/y state above the pz states, giving to a more dispersive highest valence band, and thus smaller electron scattering channels and hole effective mass, but also shifts the stronger σz bonding to weaker π-bonding characteristics, resulting in smaller electron–phonon coupling strength. Those combined effects results in a substantial increase in hole mobility.

Strong Quantized Electron–Phonon Coupling Induced by the Unique LA Phonon Mode in 2D Kramers Semimetal InTe

Strong Quantized Electron–Phonon Coupling Induced by the Unique LA Phonon Mode in 2D Kramers Semimetal InTe

Influence of Dimensional Quantization Effects on the Effective Mass of Major Charge Carriers in LED Heterostructures with InxGa1−xN/GaN Multiple Quantum Wells

By numerically solving the self-consistent system of the Schr¨odinger equations and Poisson electroneutrality, zone diagrams of LED heterostructures with InxGa1−xN/GaN multiple quantum wells have been calculated. The effect of electron–phonon interaction, nonparabolicity of the dispersion relation, and hybridization of the wave function on the values of the effective mass of major charge carriers in the InxGa1−xN/GaN quantum wells has been studied. The long-wave shift of 2D-plasmon resonances is associated with the temperature renormalization of the effective mass of two-dimensional carriers. To describe the temperature dependence of the effective mass, the function for the displacement of the 2D-plasmon resonance frequency is introduced.

Measurements of fluctuation-induced in-plane magneto-conductivity of granular aluminum film

The phenomenon of Berezinskii–Kosterlitz–Thouless (BKT) phase fluctuations and the superconducting fluctuations is investigated in a 40 nm thick granular aluminum film using magneto-transport measurements. The transport measurements suggest the possibility of strong electron–phonon (el–ph) interactions in contrast to a Bardeen–Cooper–Schrieffer superconductor. It shows a BKT transition of 2.304 K and a superconducting mean-field transition at 2.32 K. The presence of the resistive tail even before the BKT transition reflects the abundance of thermally activated free vortices. By analyzing the excess conductivity, Gaussian–Ginzburg–Landau superconducting fluctuations are observed above the superconducting transition, which causes rounding of the transition region even before the superconducting transition. The temperature dependence of the fluctuation conductivity in zero magnetic field exhibits distinct signatures of the two-dimensional direct Aslamazov–Larkin theory, with a significant contribution from the Maki–Thompson (MT) model. Furthermore, the anomalous behavior of the fluctuation conductivity at higher temperatures and perpendicular magnetic fields (up to 700 mT) is explained in terms of the total-energy cutoff (=0.72) in the low-wavelength region of the superconducting fluctuations and a pair-breaking parameter (∼0.031). Further studies on the pair-breaking parameter indicate the presence of the el–ph scattering, which diminishes the MT contribution. Our study carries important bearings on how the BKT phase fluctuations and superconducting amplitude fluctuations control the conductivity of granular superconductor near and above the transition region as non-equilibrium properties of weakly disordered granular superconductors. This research is of significance, offering insights into the fundamental properties of granular superconductivity and aiding in the comprehension of nano-structured thin film devices.

Atomic-Scale Mechanism of Enhanced Electron-Phonon Coupling at the Interface of MgB2 Thin Films.

In conventional Bardeen-Cooper-Schrieffer (BCS) superconductors, electron-phonon coupling is the fundamental mechanism of superconductivity. For instance, the superconductivity of magnesium diboride (MgB2) comes from the coupling between E2g modes (in-plane boron-boron bond vibrations) and self-doped charge carriers. In thin films and ceramics of BCS superconductors, interfaces with discontinuous chemical bonds may alter the local electron-phonon coupling. However, such effects remain largely unexplored. Here, we investigate the heterointerface of the MgB2 film on the SiC substrate at the atomic scale using electron microscopy and spectroscopy. We detect the presence of a thin MgO layer with a thickness of ∼1 nm between MgB2 and SiC. Atomic-level electron energy loss spectra (EELS) show MgB2-E2g mode splitting and softening near the MgB2/MgO interface, which enhances electron-phonon coupling at the interface. Our findings highlight the potential of interface engineering to enhance superconductivity via modulating local phonon states and/or electron states.

Cumulated Effects of Magnetic Field, Electron–Phonon and Spin–Orbit Interaction on Thermodynamics Properties of Mono Layer Graphene

Cumulated Effects of Magnetic Field, Electron–Phonon and Spin–Orbit Interaction on Thermodynamics Properties of Mono Layer Graphene

Emergence of superconductivity and superionicity in the electride Li[formula omitted]La under extreme conditions

Superconducting electrides, a unique type of conventional superconductors, have recently attracted considerable attention. Inspired by the discovery of high critical temperature (Tc) in lanthanum hydrides and the feasibility of forming electrides in lithium-based compounds, we have conducted a systematic investigation the phase diagram and superconductivity of Li-La alloys under high pressure. Using the crystal structure prediction method and first-principles calculations, we uncovered three pressure-stabilized compounds with stoichiometries LiLa3, LiLa2 and Li6La. All three compounds exhibit metallic behavior with electrons transferred from Li to La atoms. Notably, Li6La emerges as a prototypical superconducting electride with Tc of 11.6 K at 350 GPa, which increases to 16.3 K as pressure decreases to 200 GPa. Electron–phonon analysis reveal that the enhancement of superconductivity mainly originates from the coupling between the increased interstitial quasiatoms (ISQs) and low-frequencies phonons. Additionally, akin to lanthanum hydrides, Li6La is predicted to enter a superionic phase characterized by high lithium diffusion coefficients under high pressure and temperature. Our findings indicate the coexistence of superconductivity and superionicity in the electride Li6La, which may prompt further experimental investigations.

High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor

Abstract2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS2, as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm2/Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin–orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron–phonon interactions, as well as scattering by point defects and extended defects.

The Photoionization Processes of Deep Trap Levels in n-GaN Films Grown by MOVPE Technique on Ammono-GaN Substrates

In this paper, we present various theoretical models that accurately approximate the spectral density of the optical capture cross-section (σe0) obtained through the analysis of photo-capacitance transients using the deep-level optical spectroscopy (DLOS) technique applied to semi-transparent Ni/Au Schottky barrier diodes (SBDs) fabricated on n-GaN films. The theoretical models examined in this study involved a variety of approaches, from the Lucovsky model that assumes no lattice relaxation to more sophisticated models such as the Chantre–Bois and the Pässler models, which consider the electron–phonon coupling phenomenon. By applying theoretical models to the experimentally determined data, we were able to estimate the photoionization (E0), trap level position (ET), and Franck–Condon (dFC) energy, respectively. In addition, the results of our analysis confirm that the photoionization processes of deep traps in n-GaN grown by the metal–organic vapor-phase epitaxy technique (MOVPE) are strongly coupled to the lattice. Moreover, it was shown that the Pässler model is preferred for the accurate determination of the individual trap parameters of defects present in n-GaN films grown on an Ammono-GaN substrate. Finally, a new trap level, Ec-1.99 eV with dFC = 0.15, that has not been previously reported in n-GaN films grown by MOVPE was found.

Emergent superconductivity in clathrate Sr(B,C)9 at low pressures

The experimental synthesis of superconducting clathrate SrB3C3 has attracted considerable attention to strontium B-C compounds. We conducted a systematic prediction of the crystal structures for the SrBxC9-x system under low-pressure conditions, using an effective unbiased structure search method. By evaluating the formation enthalpies and phonon dispersions, we established the thermodynamic and dynamic stability of two new compounds, SrB6C3 and SrB7C2. These compounds exhibit remarkable mechanical properties, characterized by the calculated Vickers hardness values ranging from 21.4 to 34.0 GPa. Both SrB6C3 and SrB7C2 are metallic, as shown by the crossing of the bonding and antibonding states of the B-p orbitals at the Fermi level. Using the Migdal-Eliashberg theory to evaluate the electron–phonon coupling, we found that SrB6C3 lacks superconductivity, whereas clathrate SrB7C2 is calculated to exhibit superconductivity of 5.7 K under ambient pressure conditions. This discovery provides valuable insights into the exploration of boron–carbon clathrate superconducting materials with exceptional mechanical properties.

Pressure-induced structural transition and superconductivity in hard compound IrB4

The recent discovery of MoB2 with a superconducting transition temperature (Tc) of up to 32 K at 100 GPa provides new insights into the metallization and subsequently high-Tc superconductivity of diborides, highlighting the potential of transition metals in these compounds. We herein re-evaluated the structure, mechanical, and superconducting properties of IrB4 under pressure up to 300 GPa using first-principles. Our calculations reveal that a new P21/c phase exhibiting a hardness of 15.75 GPa surpasses the stability of the C2/m structure identified through the particle swarm optimization at ambient pressure. Upon compressing, the P21/c phase transforms into an MgB2-type structure with a space group of P63/mmc at 62.5 GPa and then into the orthorhombic Cmca phase above 109 GPa. Unlike semiconductor behavior of the atmospheric pressure phase, the two high-pressure structures are metallic and superconducting, with Tc values of 29.90 for P63/mmc at 62.5 GPa and 13.45 K for Cmca at 125 GPa. Analysis of the electronic structure and electron–phonon coupling (EPC) reveals that the high Tc, similar to MgB2-type MoB2, stems from the Van Hove Singularities (VHS) near the Fermi level donated by transition metal Ir. The effect further enhances the EPC based on the boron contribution. More interestingly, pressure has little impacts on the position of the VHS. These findings provide a new platform for designing advanced high-Tc superconductors.

Unveiling the Unusual Electron–Phonon Interaction and Quasi‐Particle Dynamics in type‐II Weyl Semimetal NbIrTe4

AbstractLayered ternary type‐II Weyl semimetals demonstrate promising applications in high‐performance and broadband optoelectronics, therefore it is crucial to gain insights into their photocarriers’ dynamics. In this work, the probing polarization dependence of non‐equilibrium dynamics in NbIrTe4 is investigated by using transient reflectivity spectroscopy. Following photoexcitation at 3.18 eV, the dynamical response of 1.59 eV probe pulse exhibits a strong dependence on probe polarization. The relaxation comprises two components: a rapid recovery of ≈0.6 ps attributed to the electron–phonon scattering, and an anomalous slow recovery spanning hundreds of picoseconds attributed to the photoinduced quasi‐particle. The polarization dependence of rapid relaxation time τ is indicative of the in‐plane anisotropy of electron–phonon coupling in NbIrTe4. The slow relaxation modulated by a latest reported 16 cm−1 coherent phonon also shows strong probing polarization dependence, further revealing the anisotropic nature of electron–phonon coupling and the possibility of anisotropic lattice distortion, as well as photoinduced polaron, under ultrafast photoexcitation in NbIrTe4. The dynamical anisotropy in NbIrTe4 has provided valuable guidance for the application of NbIrTe4 in polarization‐sensitive nonlinear optics or optoelectronic devices and offers insights into the unique carrier transport as well as phonon transport properties of this newly established topological material.

Stability and properties of six new Ru3Al structures: A first-principles study of mechanical, electronic, and superconducting properties

Ruthenium–aluminium (Ru–Al) alloys demonstrate excellent properties; however, the Ru3Al structure has a higher formation energy than those of other Ru–Al structures. Herein, to identify more stable Ru3Al structures, we employed the CALYPSO code and discovered six stable structures: one hexagonal structure, two monoclinic structures and three orthorhombic structures. First-principles calculations and the density functional theory were used to assess their mechanical, electrical and superconducting properties. The formation energies of these newly discovered Ru3Al structures were lower than those of previously proposed structures, confirming their thermodynamic stability. Elastic constant calculations indicated that all the structures were mechanically stable and ductile. Moreover, electronic structure analyses revealed that the structures were metallic, primarily owing to the contribution of Ru d orbitals. Phonon dispersion and density of states analyses also confirmed the dynamic stability of the structures, with low-frequency phonons contributing considerably to electron–phonon coupling. The superconducting transition temperatures (Tc) of the structures were calculated using the Allen–Dynes-modified McMillan equation. The Cmcm structure showed the highest Tc of 3.99 K, and the P2/c structure showed the lowest Tc of 1.56 K. Overall, this study identified six novel and stable Ru3Al structures with good mechanical and superconducting properties, potentially advancing the development of Ru–Al-based superconductors.

Real‐Time Detection of Coherent Vibrational Dynamics in TiN Films

AbstractTitanium nitride (TiN) has recently gained considerable interest because of its remarkable plasmonic properties and for its strong electron–phonon (e–ph) coupling, leading to extremely fast (<100 fs) electron‐lattice cooling. Here, the generation of coherent phonons in TiN films is reported, along with their real‐time detection by means of broadband transient reflection spectroscopy with sub‐15‐fs temporal resolution. The measurements show damped oscillations, superimposed to excited state electronic decay. A coherent vibrational mode is revealed, with ≈10 THz frequency ascribed to defect‐activated normal modes, consistent with spontaneous Raman scattering data, and a dephasing time of ≈250 fs. Two π‐phase flips are also observed located at photon energies corresponding to interband optical transitions (at 3.2 and 2.5 eV), ascribed to selective coupling of the vibrational mode to these transitions; the energy modulation induced by the vibrational coherence is evaluated. It is shown that the displacive excitation of coherent phonons model describes the coherent response in terms of temporal behavior and of spectral amplitude profile. Overall, a comprehensive and detailed analysis of coherent phonons in TiN films, so far undected, is provided and relevant information on TiN photo‐physical properties, potentially useful for its applications, is given.

Fröhlich Scattering Effects on Electron Mobility in β‐Ga2O3 Power Devices under High Temperature

The impact of Fröhlich scattering on β‐Ga2O3 Schottky barrier diodes (SBDs) electron mobility, particularly at high temperatures, is investigated. This scattering is crucial due to electron–polar optical phonon interactions. Temperature‐dependent I–V characteristics of a β‐Ga2O3 SBD from 300 to 473 K showed significant current reduction due to electron–polar optical phonon scattering, supported by correlation with mobility profiles. Additionally, in situ temperature‐dependent XPS analysis revealed a notable positive shift in core‐level binding energy, attributed to heightened electron–phonon interactions. This study provides crucial insights into carrier transport mechanisms, essential for power device design and operation.

A room-temperature ultrafast carrier dynamical study and thickness-dependent investigation of WTe2 thin films on a flexible PET substrate

In the current era of increasing demand for optoelectronic-based devices with ultra-rapid response, it is important to understand the processes associated with the relaxation dynamics of hot carriers and transient electrical properties of WTe2 material under photoexcitation of charge carriers. In this work, using femtosecond laser pump–probe spectroscopy at room temperature we performed the transient absorption measurement on sputtered deposited WTe2 thin films having four different thicknesses to study dynamics associated with the relaxation of their hot carriers. The relaxation dynamics of photoexcited charge carriers undergo three exponential decay components associated with electron–phonon thermalization in the conduction band and phonon-assisted electron–hole recombination between the electron and hole pocket. The thickness-dependent investigation of WTe2 thin films reveals that the electron–hole recombination process is more prominent in thicker films than in thinner films, supporting previously published theoretical and experimental conclusions. The Ultrafast study of WTe2 thin films suggests that it is a suitable material for future ultrafast optoelectronic-based device applications.

Charge Effects and Electron Phonon Coupling in Potassium-Doped Graphene.

Herewith, we propose a comprehensive study of the vibrational response of chemical doping of free-standing graphene (Gr). Complementary insights on the increased metallicity have been demonstrated by the emerging plasmon excitation in the upper Dirac cone, observed by inelastic electron scattering and core-level photoemission. The electron migration in the π* upper Dirac band unveils an electron-phonon coupling of contaminant-free K-doped Gr, as evidenced by advanced micro-Raman spectroscopy in ultrahigh vacuum ambient. The vibrational response of potassium-doped Gr correlated with the charge injected in the upper Dirac cone, and the Fermi level shift unravel a notable electron-phonon coupling, which is stronger than that observed for gate voltage-doped Gr.

Tuning electronic and thermoelectric properties of armchair graphene nanoribbon in the presence of electron phonon coupling

Electronic and thermoelectric properties of armchair graphene nanoribbon taking into account the effects of interaction between electrons and Einstein phonons have been addressed. Specially we study the temperature dependence of thermal conductivity, density of states and specific heat of the structure. The effects of electron phonon coupling strength on thermal conductivity and thermoelectric electronic of the system have been studied. Green’s function method has been implemented to obtain electronic properties of the system in the context of Holstein Hamiltonian. One loop electronic self-energy of the Hamiltonian has been obtained in order to find interacting electronic Green’s function. The transport and thermoelectric properties of armchair graphene nanoribbon in the presence of electron phonon coupling can be readily found using interacting Green’s function based on Kubo formula. We find numerical results for chemical potential dependence of thermal conductivity and thermoelectric properties in the presence of Holstein phonons. Specially the behaviors of Seebeck coefficient, power factor function, figure of merit and Lorenz number of the system have been analyzed. Our results show turning on electron phonon coupling leads to reduction of band gap in density of states of the armchair nanoribbon.