First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Abstract

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electron and hole mobilities. Recently, advances in electronic structure methods for real materials have made it possible to study these properties with predictive accuracy and without resorting to empirical parameters. Here, we review the most recent developments in the area of ab initio calculations of carrier mobilities of semiconductors. In the first part, we offer a brief historical overview of approaches to the calculation of carrier mobilities, and we establish the conceptual framework underlying modern ab initio approaches. We summarize the Boltzmann theory of carrier transport and we discuss its scope of applicability, merits, and limitations in the broader context of many-body Green's function approaches. We discuss recent implementations of the Boltzmann formalism within the context of density functional theory and many-body perturbation theory calculations, placing an emphasis on the key computational challenges and suggested solutions. In the second part, we discuss recent investigations of classic materials such as silicon, diamond, GaAs, GaN, Ga2O3, and lead halide perovskites as well as low-dimensional semiconductors such as graphene, silicene, phosphorene, MoS2, and InSe. We also review recent efforts toward high-throughput calculations of carrier transport. In the last part, we discuss the extension of the methodology to study spintronics and topological materials and we comment on the possibility of incorporating Berry-phase effects and many-body correlations beyond the standard Boltzmann formalism.

50 pages and 19 figures

References in corpus (169)

• The electronic properties of graphene
• Topological Insulators
• Atomically thin MoS2: A new direct-gap semiconductor
• Topological insulators and superconductors
• Two Dimensional Atomic Crystals
• Spintronics: Fundamentals and applications
• Phonons and related properties of extended systems from density-functional perturbation theory
• Black phosphorus field-effect transistors
• Quantum Spin Hall Effect in Graphene
• Ultrahigh electron mobility in suspended graphene
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• 2D materials and van der Waals heterostructures
• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• Phosphorene: A New 2D Material with High Carrier Mobility
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• BoltzTraP. A code for calculating band-structure dependent quantities
• Density functional method for nonequilibrium electron transport
• Berry Phase Effects on Electronic Properties
• Superconducting proximity effect and Majorana fermions at the surface of a topological insulator
• Maximally-localized generalized Wannier functions for composite energy bands
• Anomalous Hall effect
• Topological Insulators in Three Dimensions
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Topological Insulators with Inversion Symmetry
• Control of graphene's properties by reversible hydrogenation
• Control of valley polarization in monolayer MoS2 by optical helicity
• Valley polarization in MoS2 monolayers by optical pumping
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Electronic transport in two dimensional graphene
• Intrinsic and Extrinsic Performance Limits of Graphene Devices on SiO2
• MoS_2 as an ideal material for valleytronics: valley-selective circular dichroism and valley Hall effect
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Topological invariants of time-reversal-invariant band structures
• Maximally-localized Wannier functions for entangled energy bands
• Monolayer honeycomb structures of group IV elements and III-V binary compounds
• New Perspectives for Rashba Spin-Orbit Coupling
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Wannier90 as a community code: new features and applications
• Mobility engineering and metal-insulator transition in monolayer MoS2
• The GW method
• High-throughput electronic band structure calculations: challenges and tools
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Electron-phonon interactions from first principles
• Colloquium: Topological Band Theory
• AFLOW: An automatic framework for high-throughput materials discovery
• High Electron Mobility, Quantum Hall Effect and Anomalous Optical Response in Atomically Thin InSe
• Evidence of silicene in honeycomb structures of silicon on Ag(111)
• First-principles study of the phonon-limited mobility in n-type single-layer MoS2
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Yambo: an \textit{ab initio} tool for excited state calculations
• Wave-packet dynamics in slowly perturbed crystals: Gradient corrections and Berry-phase effects
• Anomalous Hall Effect and Magnetic Monopoles in Momentum-Space
• Topological Surface States Protected From Backscattering by Chiral Spin Texture
• First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe
• Gauge fields in graphene
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• Three dimensional topological invariants for time reversal invariant Hamiltonians and the three dimensional quantum spin Hall effect
• Controlling electron-phonon interactions in graphene at ultra high carrier densities
• Environmental instability of few-layer black phosphorus
• Acoustic phonon scattering limited carrier mobility in 2D extrinsic graphene
• Direct Observation of Layer-Dependent Electronic Structure in Phosphorene
• Two dimensional semiconductors with possible high room temperature mobility
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Evidence for Dirac Fermions in a honeycomb lattice based on silicon
• Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• Electron Transport in Disordered Graphene Nanoribbons
• Intrinsic Electrical Transport Properties of Monolayer Silicene and MoS2 from First Principles
• Quality heterostructures from two dimensional crystals unstable in air by their assembly in inert atmosphere
• Intrinsic electron mobility exceeding 1000 cm${}^2$/Vs in multilayer InSe FETs
• Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
• Microscopic approach to current-driven domain wall dynamics
• Strong surface scattering in ultrahigh mobility Bi2Se3 topological insulator crystals
• Intrinsic Electron Mobility Limits in beta-Ga2O3
• Keldysh technique and non-linear sigma-model: basic principles and applications
• Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
• Fröhlich electron-phonon vertex from first principles
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
• Spin polarization of the quantum spin Hall edge states
• Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
• Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
• Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles
• First-principles method for electron-phonon coupling and electron mobility: Applications to 2D materials
• Magnetism and Charge Dynamics in Iron Pnictides
• Symmetry-based approach to electron-phonon interactions in graphene
• Screening induced temperature dependent transport in 2D graphene
• Calculating polaron mobility in halide perovskites
• Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5
• First Principles Analysis of Electron-Phonon Interaction in Graphene
• One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
• Spin and Charge Transport on the Surface of a Topological Insulator
• Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
• Ab initio study of electron-phonon interaction in phosphorene
• Inelastic electron backscattering in a generic helical edge channel
• A first-principles approach to electrical transport in atomic-scale nanostructures
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Efficient implementation of the nonequilibrium Green function method for electronic transport calculations
• Two-dimensional surface charge transport in topological insulators
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• Phonon anharmonicity, lifetimes and thermal transport in CH${}_3$NH${}_3$PbI${}_3$ from many-body perturbation theory
• Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
• Fermi-surface calculation of the anomalous Hall conductivity
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
• Calculated spin-orbit splitting of all diamond-like and zinc-blende semiconductors: Effects of p1/2 local orbitals and chemical trends
• Breakdown of optical phonons' splitting in two-dimensional materials
• Intrinsic Charge Carrier Mobility in Single-Layer Black Phosphorus
• Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO${}_3$ Perovskite from First Principles
• Spin Electronics and Spin Computation
• Hall carrier density and magnetoresistance measurements in thin film vanadium dioxide across the metal-insulator transition
• Unraveling the acoustic electron-phonon interaction in graphene
• Gate controlled spin-valley locking of resident carriers in WSe2 monolayers
• Hole mobility of strained GaN from first principles
• Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
• Electron-Phonon Coupling from $\text{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba${}_{1-x}$K${}_x$BiO${}_3$
• Phonon induced backscattering in helical edge states
• Mobility of 2D materials from first principles in an accurate and automated framework
• Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
• Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop
• z/-z Symmetry of spin-orbit coupling and weak localization in graphene
• Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets
• Stochastic approach to phonon-assisted optical absorption
• Correlated Electron Materials and Field Effect Transistors for Logic: A Review
• Route to high hole mobility in GaN via reversal of crystal-field splitting
• Mermin-Wagner theorem, flexural modes, and degraded carrier mobility in 2D crystals with broken horizontal mirror (${\sigma }_{\mathrm{h}}$) symmetry
• Investigation of quantum transport by means of O(N) real-space methods
• Phonon-induced spin relaxation of conduction electrons in aluminum
• Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH${}_3$NH${}_3$PbI${}_3$ from Multiphonon Fröhlich Coupling
• Electron-phonon coupling in the C60 fullerene within the many-body GW approach
• Doped graphene as tunable electron-phonon coupling material
• Semiconductor few-electron quantum dot operated as a bipolar spin filter
• Theoretical studies of electronic transport in mono- and bi-layer phosphorene: A critical overview
• Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
• Introduction to Nonequilibrium Statistical Mechanics with Quantum Field
• Intrinsic Electron-Phonon Resistivity in Bi2Se3 in the Topological Regime
• Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal
• ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation
• Thermoelectricity in correlated narrow-gap semiconductors
• Thermoelectric transport properties of silicon: Towards an ab initio approach
• Direct Method for Calculating Temperature-Dependent Transport Properties
• A DFT-based Molecular Transport Implementation in ADF/BAND
• Introduction to the Physics of Silicene and other 2D Materials
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• First-Principles Electron Transport with Phonon Coupling: Large-Scale at Low Cost
• Vibrational and electron-phonon coupling properties of \b{eta}-Ga2O3 from first-principles calculations: Impact on the mobility and breakdown field
• Chirality-dependent phonon-limited resistivity in multiple layers of graphene
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• Magneto-transport phenomena in p-doped diamond from first principles
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Electron-phonon scattering from Green's function transport combined with Molecular Dynamics: Applications to mobility predictions
• Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility
• Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles
• Phonon-limited carrier mobility in monolayer Black Phosphorous
• Flexural phonon scattering induced by electrostatic gating in graphene
• Magnetoelectric coupling, Berry phase, and Landau level dispersion in a biased bilayer graphene
• Ab-initio non-equilibrium quantum transport and forces with the real space projector augmented wave method
• Electron-phonon coupling and exchange-correlation effects in superconducting ${\mathrm{H}}_3\mathrm{S}$ under high pressure
• Robust determination of maximally-localized Wannier functions
• Two-dimensional electronic transport on the surface of 3D topological insulators
• Towards spin injection from silicon into topological insulators: Schottky barrier between Si and Bi2Se3
• Understanding and engineering phonon-mediated tunneling into graphene on metal surfaces
• First-principles methodology for quantum transport in multiterminal junctions
• Electric-Field Modulation of Thermopower for the KTaO3 Field Effect Transistors

Cited by in corpus (78)

• Efficient calculation of carrier scattering rates from first principles
• Theory of Exciton-Phonon Coupling
• Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors
• Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
• Theory of Cross Phenomena and Their Coefficients Beyond Onsager Theorem
• Structural, electronic, elastic, power and transport properties of $\beta$-Ga${}_2$O${}_3$ from first-principles
• Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
• General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials
• Giant modulation of the electron mobility in semiconductor Bi${}_2$O${}_2$Se via incipient ferroelectric phase transition
• Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
• Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering
• Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
• Discovery of the Zintl-phosphide BaCd${}_2$P${}_2$ as a long carrier lifetime and stable solar absorber
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Efficient thermoelectricity in Sr${}_2$Nb${}_2$O${}_7$ with energy-dependent relaxation times
• Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
• Anisotropic effects in two-dimensional materials
• Ab initio theory of free-carrier absorption in semiconductors
• Excitonic Instability and Electronic Property of Two-dimensional AlSb Limit
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• Electron-phonon interaction and longitudinal-transverse phonon splitting in doped semiconductors
• Spectral and thermodynamic properties of the Holstein polaron: Hierarchical equations of motion approach
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• The Wannier Function Software Ecosystem for Materials Simulations
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Low field electron mobility in $\alpha -G{a}_2{O}_3$: An ab-initio approach
• Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors
• Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
• Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe
• Electron mobility of SnO2 from first principles
• Electron-phonon interaction and phonons in 2d doped semiconductors
• Giant Transport Anisotropy in ReS${}_2$ Revealed via Nanoscale Conducting Path Control
• Atomistic $T$-matrix theory of disordered 2D materials: Bound states, spectral properties, quasiparticle scattering, and transport
• Resistivity saturation in Kondo insulators
• Extreme electron-hole drag and negative mobility in the Dirac plasma of graphene
• Holstein polaron transport from numerically "exact" real-time quantum dynamics simulations
• Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide
• Integrated photonics incorporating 2D materials for practical applications
• Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering
• Data-driven compression of electron-phonon interactions
• Self-consistent electron lifetimes for electron-phonon scattering
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Vertex corrections to conductivity in the Holstein model: A numerical-analytical study
• Electron transport and scattering mechanisms in ferromagnetic monolayer Fe${}_3$GeTe${}_2$
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory
• Charge transport limited by nonlocal electron-phonon interaction. I. Hierarchical equations of motion approach
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Theory of the effective Seebeck coefficient for photoexcited 2D materials: the case of graphene
• High-field charge transport and noise in p-Si from first principles
• Carrier Mobility and High-Field Velocity in 2D Transition Metal Dichalcogenides: Degeneracy and Screening
• Transport and noise of hot electrons in GaAs using a semi-analytical model of two-phonon polar optical phonon scattering
• Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN${}_2$ and MgSiN${}_2$
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Band gap renormalization, carrier mobility, and transport in Mg${}_2$Si and Ca${}_2$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
• Precision pulse shape simulation for proton detection at the Nab experiment
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Identification of the transport regimes of the one-dimensional Holstein model
• First-principles Prediction of Carrier Mobility in Semiconductor Nanowires Based on the Spatially Dependent Boltzmann Transport Equation
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Phonon-Limited Mobility in H/F-functionalized Nanotubes with 1D $\pi$-chains
• Increased light-emission efficiency in disordered InGaN through the correlated reduction of recombination rates
• Electron correlation in semiconductors and insulators via symbolic regression
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Prototypical many-body signatures in transport properties of semiconductors
• Charge-Carrier Mobility in Diamond: Review, Data Compilation, and Modelling for Detector Simulations
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
• Applicability of the cumulant expansion method for the calculation of transport properties in electron-phonon systems
• Thermal transport in crystals: from the quantum Dyson equation to mesoscopic phonon hydrodynamics