Effect Of Electron-phonon Interaction Research Articles

Classification of Fungal Pigments by Simulating Their Optical Properties Using Evolutionary Optimization

Modern developments in data analysis techniques and evolutionary optimization algorithms have made it possible to analyze large amounts of unstructured digital data sets. Based on the differential evolution algorithm and semiclassical quantum simulations, we have recently proposed a method for classifying and analyzing the optical properties of organic pigments. In this paper, we present the results of modeling the absorption spectra of five carotenoids synthesized during the vital activity of the ascomycetous fungi: neurosporaxanthin, neurosporene, torulene, γ-carotene, and ζ-carotene. We calculated the absorption spectra for each pigment using the multimode Brownian oscillator theory, which allows us to evaluate the influence of molecular vibrations on the electronic transitions in the pigment. We applied a generalized spectral density function method to our modeling, taking into account the contributions of 13 vibrational modes with frequencies varying between 100 cm−1 and 3000 cm−1. This approach allowed us to gain a deeper understanding of how molecular vibrations affect the absorption spectra of these organic compounds. Thus, each absorption spectrum was associated with a unique set of Huang–Rhys factors (which represent the effective electron–phonon interaction). This set can be considered as a kind of “fingerprint” that characterizes the optical response of the pigment in the solvent.

Effect of Nanoscale Surface Roughness and Electron-Phonon Interaction on Vibrational Modes of Cadmium Telluride Using Resonant Raman Spectroscopy.

This study investigates the combined effects of nanoscale surface roughness and electron-phonon interaction on the vibrational modes of cadmium telluride (CdTe) using resonant Raman spectroscopy. Raman spectra simulations aided in identifying the active phonon modes and their dependence on roughness. Our results reveal that increasing surface roughness leads to an asymmetric line shape in the first-order longitudinal optical (1LO) phonon mode, attributed to an increase in the electron-phonon interaction. This asymmetry broadens the entire Raman spectrum. Conversely, the overtone (second-order longitudinal optical, or 2LO. mode exhibits a symmetrical line shape that intensifies with roughness. Additionally, we identify and discuss the contributions of surface optical phonon mode and multiphonon modes to the Raman spectra, highlighting their dependence on roughness. This work offers a deeper understanding of how surface roughness and electron-phonon scattering influence the line shape of CdTe resonant Raman spectra, providing valuable insights into its vibrational properties.

Weak effects of electron-phonon interactions on the lattice thermal conductivity of wurtzite GaN with high electron concentrations

Weak effects of electron-phonon interactions on the lattice thermal conductivity of wurtzite GaN with high electron concentrations

Effect of Electron-Phonon Interaction on the Resistivity of Metal Films as Sensor Electronics Elements

Effect of Electron-Phonon Interaction on the Resistivity of Metal Films as Sensor Electronics Elements

Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4.

Gallium-phosphate (GaPO4) is one of the ultra-high thermally stable piezoelectric materials with a high critical temperature of 1206 K. Here, first principles calculations with quasi-harmonic approximation are performed to study thermal and other physical properties of α-GaPO4. For the electronic structure, we focus on the electron-phonon interaction and lattice expansion effects on the temperature-dependent band gap, which plays a significant role in zero-point renormalization. Significantly, the large piezoelectric constants e11 primarily comes from intrinsic sensitivity of Ga and O sites to axial strain, while P atoms contribute little, which remains true in other quartz-like type APO4 (A = B, Al, In). Our work provides an insight into the temperature-dependent electronic and piezoelectric properties of α-GaPO4 and motivates its applications in a high temperature environment.

Entangled States Induced by Electron-Phonon Interaction in Two-Dimensional Materials.

We report on the effects of electron-phonon interaction in materials such as graphene, showing that it enables the formation of a gap bridged by unique edge states. These states exhibit a distinctive locking among propagation direction, valley, and phonon mode, allowing for the generation of electron-phonon entangled states whose parts can be easily split. We discuss the effect of the chiral atomic motion in the zone boundary phonons leading to this effect. Our findings shed light on how to harness these unconventional states in quantum research.

G phonon linewidth and phonon-phonon interaction in p-type doped CVD graphene crystals

We employed conventional and time-resolved Raman spectroscopy to study the effects of electron-phonon and phonon-phonon interactions on the linewidth of the G phonon in both unintentionally and intentionally doped polycrystalline chemical vapor deposited (CVD) graphene samples. We directly measured the G phonon lifetime, observing a ≈14% decrease with doping up to EF = 270 meV. The anticipated reduction of G phonon linewidth due to a decrement in electron-phonon contribution deviates from first principles calculations. CVD samples exhibit a ≈30% decrease in the electron-phonon coupling constant, λΓ(EF = 0), compared to exfoliated graphene samples. Additionally, phonon-defect scattering makes a significant contribution to the G band linewidth in CVD graphene samples, owing to their lower crystal quality compared to exfoliated graphene.

The effect of electron-phonon interaction on the phonon transmission coefficient of an atomic nanostructure

The effect of electron-phonon interaction on the phonon transmission coefficient of an atomic nanostructure

Strong Electron-Phonon Coupling Mediates Carrier Transport in BiFeO3.

The electron-phonon interaction is known as one of the major mechanisms determining electrical and thermal properties. In particular, it alters the carrier transport behaviors and sets fundamental limits to carrier mobility. Establishing how electrons interact with phonons and the resulting impact on the carrier transport property is significant for the development of high-efficiency electronic devices. Here, carrier transport behavior mediated by the electron-phonon coupling in BiFeO3 epitaxial thin films is directly observed. Acoustic phonons are generated by the inverse piezoelectric effect and coupled with photocarriers. Via the electron-phonon coupling, doughnut shape carrier distribution has been observed due to the coupling between hot carriers and phonons. The hot carrier quasi-ballistic transport length can reach 340nm within 1ps. The results suggest an effective approach to investigating the effects of electron-phonon interactions with temporal and spatial resolutions, which is of great importance for designing and improving electronic devices.

Impact of electron-phonon interactions on phonon transport in diamond and c-BN

Diamond and cubic polymorph of boron nitride (c-BN) are two promising next-generation ultrawide bandgap semiconductor materials owning superior thermal properties. Although lattice vibration is the dominant mechanism of heat conduction in semiconductors, electron-phonon interactions exist and may affect phonon transport in doped semiconductors; yet such effects in wide bandgap materials have not received much attention. In this study, we explore the effects of electron-phonon interactions on the lattice thermal conductivity and phonon transport in electron-doped Si, diamond, and c-BN under various electron concentrations and in a wide temperature range from 300 K to 900 K based on the first-principles calculation. It is found that the electron-phonon interactions will bring down the thermal conductivity of doped materials, and the depletion impact increases as the electron concentration increases but decreases as the temperature increases. This depression effect in ultrawide bandgap diamond and c-BN is apparent, though it is not as severe as in Si. At room temperature with a high electron concentration of 10 21 cm −3 , the reduction of thermal conductivity reaches 36 % in Si, and 17.4 % and 16.1 % in diamond and c-BN, respectively. • Thermal effect of electron-phonon interactions in doped c-BN and diamond is revealed. • Temperature and electron concentration dependent lattice thermal conductivity is quantified. • Thermal depletions exist in doped c-BN and diamond, but not as severe as in doped Si. • Depletion lessens as temperature rises, but increases with increasing electron concentration. • Ultrawide bandgap materials have great potentials in high-power high-temperature electronics.

Fine‐Tuning Single‐Source White‐Light Emission from All‐Inorganic Corrugated 2D Antimony‐Halide Perovskite (Advanced Optical Materials 17/2022)

Corrugated 2D antimony-halide perovskites such as Cs3Sb2Cl9 (CSC) are promising candidates for single-source white-light emission due to their ultra-broadband spectra. However, CSC has a serious luminescence quenching phenomenon due to inadequate confinement of excitons. In article number 2200930, Fei Xu, Xiang Wang, Feng Hong and co-workers report the homovalent substitution strategy of Sb by a small amount of rare earth cations in CSC to realize intense ultra-broadband spectra covering the visible light region at room temperature, resulting from self-trapping exciton emission, which could be considered to be attributed to high activation energy, type-I-like “straddling” band alignment, and strong electron–phonon interaction effect.

Nonadiabatically driven open quantum systems under out-of-equilibrium conditions: Effect of electron-phonon interaction

In this paper we explore the effects of nonadiabatic external driving on the dynamics of an electronic system coupled to two electronic leads and to a phonon mode, with and without damping. In the limit of slow driving, we establish nonadiabatic corrections to thermodynamic and transport quantities. In particular, we study the first-order correction to the work done by the driving, the charge current, and the vibrational excitation using a perturbative expansion. We then compare the results to the numerically exact hierarchical equations of motion (HEOM) approach. Furthermore, the HEOM analysis spans both the weak and strong system-bath coupling regime and the slow- and fast-driving limits. We show that the electronic friction and the nonadiabatic corrections to the charge current provide a clear indicator for the Franck-Condon effect and for nonresonant tunneling processes. We also discuss the validity of the approximate quantum master equation approach and the benefits of using HEOM to study nonadiabatically driven open quantum systems out of equilibrium.

Phase diagram of the Su-Schrieffer-Heeger-Hubbard model on a square lattice

The Hubbard and Su-Schrieffer-Heeger Hamiltonians (SSH) are iconic models for understanding the qualitative effects of electron-electron and electron-phonon interactions respectively. In the two-dimensional square lattice Hubbard model at half filling, the on-site Coulomb repulsion, $U$, between up and down electrons induces antiferromagnetic (AF) order and a Mott insulating phase. On the other hand, for the SSH model, there is an AF phase when the electron-phonon coupling $\lambda$ is less than a critical value $\lambda_c$ and a bond order wave when $\lambda > \lambda_c$. In this work, we perform numerical studies on the square lattice optical Su-Schrieffer-Heeger-Hubbard Hamiltonian (SSHH), which combines both interactions. We use the determinant quantum Monte Carlo (DQMC) method which does not suffer from the fermionic sign problem at half filling. We map out the phase diagram and find that it exhibits a direct first-order transition between an antiferromagnetic phase and a bond-ordered wave as $\lambda$ increases. The AF phase is characterized by two different regions. At smaller $\lambda$ the behavior is similar to that of the pure Hubbard model; the other region, while maintaining long range AF order, exhibits larger kinetic energies and double occupancy, i.e. larger quantum fluctuations, similar to the AF phase found in the pure SSH model.

Enhancement of the thermoelectric performance in a nano junction by electron-phonon interaction effects

The thermoelectric properties of a molecular scale junction in the presence of electron-phonon interaction (EPI) that may be used to enhance the thermoelectric performance, are theoretically studied. Such junction is made of trans-PA nanowire connected to similar metallic electrodes. Using the Landauer formalism within the framework of Green's function method and tight-binding (TB) approximation, electronic transport properties including the electronic conductivity (Ge), the thermal conductivity (Ke), the Seebeck coefficient (S), and figure of merit (ZT), are numerically calculated. We used of mapping technique to include the many-body EPI in the calculations. Our results indicate that all thermoelectric characteristics are quite sensitive to EPI and enhance the thermoelectric performance in the trans-PA molecule. Furthermore, it was shown that the figure of merit could be controlled by the coupling strength between the molecule and the electrode.

Plasmon-Phonon Coupling in Electrostatically Gated β-Ga2O3 Films with Mobility Exceeding 200 cm2 V-1 s-1.

Monoclinic β-Ga2O3, an ultra-wide bandgap semiconductor, has seen enormous activity in recent years. However, the fundamental study of the plasmon-phonon coupling that dictates electron transport properties has not been possible due to the difficulty in achieving higher carrier density (without introducing chemical disorder). Here, we report a highly reversible, electrostatic doping of β-Ga2O3 films with tunable carrier densities using ion-gel-gated electric double-layer transistor configuration. Combining temperature-dependent Hall effect measurements, transport modeling, and comprehensive mobility calculations using ab initio based electron-phonon scattering rates, we demonstrate an increase in the room-temperature mobility to 201 cm2 V-1 s-1 followed by a surprising decrease with an increasing carrier density due to the plasmon-phonon coupling. The modeling and experimental data further reveal an important "antiscreening" (of electron-phonon interaction) effect arising from dynamic screening from the hybrid plasmon-phonon modes. Our calculations show that a significantly higher room-temperature mobility of 300 cm2 V-1 s-1 is possible if high electron densities (>1020 cm-3) with plasmon energies surpassing the highest energy LO mode can be realized. As Ga2O3 and other polar semiconductors play an important role in several device applications, the fundamental understanding of the plasmon-phonon coupling can lead to the enhancement of mobility by harnessing the dynamic screening of the electron-phonon interactions.

Surface Dimer Model in the Theory of Adsorption on Graphene

Model of the surface dimer formed by coupling adsorbing atom and surface substrate atom by covalent bond is proposed. This model is used for the calculations of the charge transfers between dimer’s atoms and between dimer and graphene substrate. Effects of Coulomb and electron-phonon interaction on charge transfers are thoroughly studied. Role of inter-adatoms dipole-dipole repulsion and exchange interactions are examined. Adsorption on epitaxial graphene is briefly discussed.

Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction

The photo-induced ultrafast electron dynamics in both anatase and rutile TiO2 are investigated by using the Boltzmann transport equation with the explicit incorporation of electron-phonon scattering rates. All structural parameters required for dynamic simulations are obtained from ab initio calculations. The results show that although the longitudinal optical modes significantly affect the electron energy relaxation dynamics in both phases due to strong Frohlich-type couplings, the detailed relaxation mechanisms have obvious differences. In the case of a single band, the energy relaxation time in anatase is 24.0 fs, twice longer than 11.8 fs in rutile. This discrepancy is explained by the different diffusion distributions over the electronic Bloch states and different scattering contributions from acoustic modes in the two phases. As for the multiple-band situation involving the lowest six conduction bands, the predicted overall relaxation times are about 47 fs and 57 fs in anatase and rutile, respectively, very different from the case of the single band. The slower relaxation in rutile is attributed to the existence of multiple rate-controlled steps during the dynamic process. The present findings may be helpful to control the electron dynamics for designing efficient TiO2-based devices.

Electron-phonon interaction effect on the photovoltaic parameters of indirect (direct) bandgap AlSb (GaSb) p-n junction solar cell devices: a density functional theoretical study.

Semiconductors AlSb and GaSb have emerged, in recent years, as important candidates for photovoltaic applications due to their strong absorption coefficients and other photovoltaic properties. In this study, AlSb (GaSb) p-n junction-based solar cell device parameters and properties are studied using the density functional theoretical framework and the non-equilibrium Green function approach. The effect of temperature on various solar cell parameters such as open-circuit voltage, power conversion efficiency, photocurrent density, short-circuit current, etc. is investigated using a special-thermal-displacement approach along with the GGA-1/2 exchange-correlation functional. As temperature increases, the phonons are found to significantly influence the charge carrier transport in the solar cells. The computed power conversion efficiencies for AlSb are estimated as 12.31% and 10.21% at 0 K and 400 K, respectively. The obtained results strongly indicate that the electron-phonon coupling and resulting phonon-assisted photon absorption are necessary for accurate description and prediction of solar cell properties. The estimates obtained in this study may serve as first-principles parameters with possible use in continuum model-based multiscale simulations of AlSb (GaSb) p-n homo-junction solar cells.

Электрон-фононное взаимодействие в адсорбционной модели поверхностного димера

In the scope of the model of surface dimer, formed by the adsorbed atom and below lying substrate surface atom, the problem on the electron-phonon interaction effect on the charge transfer in adsorbed system is considered. The case of adsorption on metal is examined thor-oughly.

Electron-phonon interaction in the surface dimer adsorption model

In the scope of the model of surface dimer, formed by the adsorbed atom and below lying substrate surface atom, the problem on the electron-phonon interaction effect on the charge transfer in adsorbed system is considered. The case of adsorption on metal is examined thor oughly. Keywords: adsorbate, substrate, dimer's vibrations, charge transfer.