Related papers: Ab initio Electron Mobility and Polar Phonon Scatt…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
The $\alpha$ phase of $Ga_{2}O_{3}$ is an ultra-wideband semiconductor with potential power electronics applications. In this work, we calculate the low field electron mobility in $\alpha-Ga_{2}O_{3}$ from first principles. The 10 atom unit…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
We present a theory for single- and two-phonon charge carrier scattering in anisotropic two-dimensional semiconductors applied to single-layer black phosphorus (BP). We show that in contrast to graphene, where two-phonon processes due to…
We use first-principles electronic-structure theory to determine the intra- and inter-valley electron-alloy scattering parameters in n-type GeSn alloys. These parameters are used to determine the alloy scattering contributions to the n-type…
The carrier mobility of anisotropic two-dimensional (2D) semiconductors under longitudinal acoustic (LA) phonon scattering was theoretically studied with the deformation potential theory. Based on Boltzmann equation with relaxation time…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
Using a first-principles approach we calculate the acoustic electron-phonon couplings in graphene for the transverse (TA) and longitudinal (LA) acoustic phonons. Analytic forms of the coupling matrix elements valid in the long-wavelength…
The Feynman path-integral variational approach to the polaron problem\cite{Feynman1955}, along with the associated FHIP linear-response mobility theory\cite{Feynman1962}, provides a computationally amenable method to predict the…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
By systematically comparing experimental and theoretical transport properties, we identify the polar optical phonon scattering as the dominant mechanism limiting electron mobility in beta-Ga2O3 to lower than 200 cm2/Vs at 300 K for donor…
The phonon Boltzmann transport equation (BTE) has been widely utilized to study thermal transport in solids. While for a number of materials the exact solution to the BTE has been obtained for a uniform heat flow, problems arising in…
We investigate the electronic and vibrational spectra of SrTiO$_3$, as well as the coupling between them, using first-principles calculations. We compute electron-phonon scattering rates for the three lowest-energy conduction bands and use…
Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive…
We present a detailed ab-initio study of semi-classical transport in n-ZnSe using Rode's iterative method. Inclusion of ionized impurity, piezoelectric, acoustic deformation and polar optical phonon scattering and their relative importance…