Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves

Abstract

Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field electron dynamics remain elusive due to a lack of accurate and broadly applicable methods. Here we develop an efficient approach to solve the real-time Boltzmann transport equation with both the electric field term and ab initio electron-phonon collisions. These simulations provide field-dependent electronic distributions in the time domain, allowing us to investigate both transient and steady-state transport in electric fields ranging from low to high (>10 kV/cm). The broad capabilities of our approach are shown by computing nonequilibrium electron occupations and velocity-field curves in Si, GaAs, and graphene, obtaining results in quantitative agreement with experiment. Our approach sheds light on microscopic details of transport in high electric fields, including dominant scattering mechanisms and valley occupation dynamics. Our results demonstrate quantitatively accurate calculations of electron dynamics in low-to-high electric fields, with broad application to power- and micro-electronics, optoelectronics, and sensing.

arXiv comment7 pages, 4 figures

References in corpus (32)

• Electric Field Effect in Atomically Thin Carbon Films
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Giant Intrinsic Carrier Mobilities in Graphene and Its Bilayer
• Perspective on density functional theory
• High-Field Electrical Transport in Single-Wall Carbon Nanotubes
• Acoustic phonon scattering limited carrier mobility in 2D extrinsic graphene
• Many-body perturbation theory calculations using the yambo code
• Mobility and Saturation Velocity in Graphene on SiO2
• Limits on electron quality in suspended graphene due to flexural phonons
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
• High-Field Electrical and Thermal Transport in Suspended Graphene
• Temperature-dependent resistivity of suspended graphene
• Unraveling the acoustic electron-phonon interaction in graphene
• Comparative High Field Magneto-Transport of Rare Earth Oxypnictides with Maximum Transition Temperatures
• Mobility of 2D materials from first principles in an accurate and automated framework
• Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop
• First-principles dynamics of electrons and phonons
• Strong Pressure Dependent Electron-Phonon Coupling in FeSe
• Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal
• Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials
• Nonequilibrium Lattice Dynamics in Monolayer MoS2
• Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO${}_3$
• Long-range quadrupole electron-phonon interaction from first principles
• Magneto-transport phenomena in p-doped diamond from first principles
• Next-to-Leading Order Ab Initio Electron-Phonon Scattering
• Magnetotransport in semiconductors and two-dimensional materials from first principles

Cited by in corpus (7)

• The Wannier Function Software Ecosystem for Materials Simulations
• High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• High-field charge transport and noise in p-Si from first principles
• Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics Using Adaptive and Multirate Time Integration
• Electron-hole dichotomy and enhancement of thermoelectric power factor by electron-hole-asymmetric relaxation time: a model study on a two-valley system with strong intervalley scattering