First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs

Abstract

We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its integral-differential form associated with the e-ph coupling matrices obtained from polar Wannier interpolation scheme. No ad hoc parameter is required throughout this calculation, and GaAs, a well-studied polar material, is used as an example to demonstrate this method. In this work, the long-range and short-range contributions as well as the intravalley and intervalley transitions in the e-ph interactions (EPIs) have been quantitatively addressed. Promoted by such mode-by-mode analysis, we find that in GaAs, the piezoelectric scattering is comparable to deformation-potential scattering for electron scatterings by acoustic phonons in EPI even at room temperature and makes a significant contribution to mobility. Furthermore, we achieved good agreements with experimental data for the mobility, and identified that electrons with mean free paths between 130 and 210 nm contribute dominantly to the electron transport at 300 K. Such information provides deeper understandings on the electron transport in GaAs, and the presented framework can be readily applied to other polar materials.

References in corpus (21)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally localized Wannier functions: Theory and applications
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• Intrinsic Electrical Transport Properties of Monolayer Silicene and MoS2 from First Principles
• Fröhlich electron-phonon vertex from first principles
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• First-principles method for electron-phonon coupling and electron mobility: Applications to 2D materials
• First Principles Analysis of Electron-Phonon Interaction in Graphene
• Importance of second-order piezoelectric effects in zincblende semiconductors
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
• First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
• Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
• Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
• ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation
• Thermoelectric transport properties of silicon: Towards an ab initio approach
• First-principles study of the mobility of SrTiO${}_3$
• Transport properties of KTaO${}_3$ from first-principles

Cited by in corpus (52)

• First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
• Two-dimensional InSe as a potential thermoelectric material
• Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO${}_3$ Perovskite from First Principles
• First-principles predictions of Hall and drift mobilities in semiconductors
• Theory of Thermal Relaxation of Electrons in Semiconductors
• Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs and BSb
• Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
• Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
• Various damage mechanisms in carbon and silicon materials under femtosecond x-ray irradiation
• Dominant electron-phonon scattering mechanisms in $n$-type PbTe from first principles
• Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO${}_3$
• Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles
• Long-range quadrupole electron-phonon interaction from first principles
• Ab initio electron-phonon interactions in correlated electron systems
• Electron-phonon drag enhancement of transport properties from fully coupled \textit{ab initio} Boltzmann formalism
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• Next-to-Leading Order Ab Initio Electron-Phonon Scattering
• Coupled transport of phonons and carriers in semiconductors: A case study of n-doped GaAs
• Unusual thermoelectric transport anisotropy in quasi-2D, rhombohedral GeTe
• Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• Magnetotransport in semiconductors and two-dimensional materials from first principles
• Large thermoelectric power factor of high-mobility 1T'' phase of transition-metal dichalcogenides
• Coherent charge carrier dynamics in the presence of thermal lattice vibrations
• Acoustic Deformation Potentials of $n$-Type PbTe from First Principles
• Phonon limited thermoelectric transport in Pb
• Quantized Dislocations
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe
• Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
• Ab initio analysis for initial process of Joule heating in semiconductors
• Theory of phonon side jump contribution in Anomalous Hall transport
• High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering
• Self-consistent electron lifetimes for electron-phonon scattering
• Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
• Data-driven compression of electron-phonon interactions
• Electronic noise of warm electrons in semiconductors from first-principles
• The Efficacy of the Method of Four Coefficients to Determine Charge Carrier Scattering
• Conductivity of an electron coupled to anharmonic phonons
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• Inelastic scattering and cooling of photoexcited electrons through coupling with acoustic, optic and surface polar optic phonons in graphene
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Phonon-Driven Electron Scattering and Magnetothermoelectric Effect in Two-Dimensional Tin Selenide
• High-field charge transport and noise in p-Si from first principles
• Isotope engineering of carrier mobility via Fröhlich electron-phonon interaction
• Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi
• Identification of the transport regimes of the one-dimensional Holstein model
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO${}_3$
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations