相关论文: First-principles method for electron-phonon coupli…

We construct an analytic continuum model to describe the electronic structure and the electron-phonon interaction in twisted bilayer graphenes with arbitrary lattice deformation. Starting from the tight-binding model, we derive the…

Transition Metal Dichalcogenide (TMD) monolayers have most widely studied due to their unique physical properties. Recently, Janus TMD Monolayer MoSSe with sandwiched S-Mo-Se structure has been synthesized by replacing the top S atomic…

Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…

We theoretically calculate the phonon scattering limited electron mobility in extrinsic (i.e. gated or doped with a tunable and finite carrier density) 2D graphene layers as a function of temperature $(T)$ and carrier density $(n)$. We find…

Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…

We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…

Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport…

The thermoelectric transport coefficients of electrons in two recently emerged transition metal dichalcogenides(TMD), MoS2 and WSe2, are calculated by solving Boltzmann Transport equation and coupled electrical and thermal current equations…

Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…

We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit…

Classical thermal transport theories that preserve rotational symmetry, predict strong anharmonic scattering of out-of-plane lattice vibrational modes called flexural phonons in flat suspended graphene sheets. Such strong scattering…

We present a combined treatment of the non-equilibrium dynamics and transport of electrons and phonons by carrying out \textit{ab initio} calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the…

To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Though traditional methods like Virtual Crystal Approximation (VCA) are computationally efficient, the local disorder in…

Being used in optoelectronic devices as ultra-thin conductor-insulator junctions, detailed investigations are needed about how exactly h-BN and graphene hybridize. Here, we present a comprehensive ab initio study of hot carrier dynamics…

Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…

Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…

Understanding the normal-metal state transport in twisted bilayer graphene near magic angle is of fundamental importance as it provides insights into the mechanisms responsible for the observed strongly correlated insulating and…

Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…

The effect of electron-phonon scattering processes over the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations.…

We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…