Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles

Abstract

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion relations, and electron-phonon matrix elements to extract deformation potentials for acoustic and optical phonons for all possible processes. The matrix elements clearly show the separation between intra- and inter-valley scattering in the conduction band, and quantify the strength of the scattering events in the degenerate bands of the valence band. We then use an advanced numerical Boltzmann transport equation (BTE) simulator that couples DFT electronic structures and energy/momentum-dependent scattering rates to compute the transport properties for electrons and holes. By incorporating ionized impurity scattering as well, we calculate the n-type and p-type mobility versus carrier density and make comparisons to experiments, indicating excellent agreement. The fact that the method we present uses well-established theoretical tools and requires the extraction of only a limited number of matrix elements, makes it generally computationally very attractive, especially for semiconductors with a large unit cell and lower symmetry.

References in corpus (25)

• 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
• Optimized norm-conserving Vanderbilt pseudopotentials
• Quantum ESPRESSO toward the exascale
• Magnetic 2D materials and heterostructures
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Electron-phonon interactions from first principles
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Robust memristors based on layered two-dimensional materials
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• Machine learning modeling of superconducting critical temperature
• Insightful classification of crystal structures using deep learning
• Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
• 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
• Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
• Beyond Marcus theory and the Landauer-Büttiker approach in molecular junctions: A unified framework
• Linear-Response Calculation of Electron-Phonon Coupling Parameters
• Dominant electron-phonon scattering mechanisms in $n$-type PbTe from first principles
• Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles
• Impact of the scattering physics on the power factor of complex thermoelectric materials
• Material Descriptors for the Discovery of Efficient Thermoelectrics
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands
• Acoustic Deformation Potentials of $n$-Type PbTe from First Principles

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