Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study

Abstract

Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon and cubic silicon carbide is studied from first principles. There is a marked difference between the coupling of the vibrational state to the valence band maximum and to the conduction band minimum. The strength of phonon coupling to the valence band maximum is similar between the three systems and is dominated by vibrations that change the bond length. The coupling strength to the conduction band minimum differs significantly in diamond, silicon carbide and silicon. In diamond, the coupling is dominated by six small pockets of vibrational states in the phonon Brillouin zone, that are ultimately responsible for the stronger electron-phonon coupling in this material. Our results represent a first step towards the development of an a priori understanding of electron-phonon coupling in semiconductors and insulators, that should aid the design of materials with tailored electron-phonon coupling properties.

9 pages, 8 figures

References in corpus (7)

• Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
• Electron-Phonon Interaction in Tetrahedral Semiconductors
• Real-Space Tailoring of the Electron-Phonon Coupling in Ultra-Clean Nanotube Mechanical Resonators
• Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
• Towards a Predictive First-Principles Description of Solid Molecular Hydrogen with Density-Functional Theory
• Electron-Phonon Coupling and the Metalization of Solid Helium at Terapascal Pressures
• A path-integral molecular dynamics simulation of diamond

Cited by in corpus (49)

• Electron-phonon interactions from first principles
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
• Simulation and understanding of quantum crystals
• Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
• Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First Principles
• Theory of the special displacement method for electronic structure calculations at finite temperature
• Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
• Temperature dependent excitonic effects in the optical properties of single-layer MoS${}_2$
• C2x: a tool for visualisation and input preparation for Castep and other electronic structure codes
• Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fröhlich polaron
• Temperature effects in the band structure of topological insulators
• Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
• Vibrational averages along thermal lines
• Unified theory of electron-phonon renormalization and phonon-assisted optical absorption
• Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures
• Giant electron-phonon interactions in molecular crystals and the importance of non-quadratic coupling
• Electron-Phonon Interactions Using the PAW Method and Wannier Functions
• Fully Self-Consistent Finite-Temperature $GW$ in Gaussian Bloch Orbitals for Solids
• Exciton-Phonon Coupling and Band-Gap Renormalization in Monolayer WSe${}_2$
• Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
• Electronic band gaps from Quantum Monte Carlo methods
• Quasiparticle and excitonic gaps of one-dimensional carbon chains
• Phonon-assisted optical absorption in BaSnO${}_3$ from first principles
• Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides
• Theory of temperature dependent phonon-renormalized properties
• Full versus quasi-particle self consistency in vertex corrected GW approaches
• Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells
• A coupled cluster framework for electrons and phonons
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• Finite temperature optoelectronic properties of BAs from first principles
• Thermal evolution of silicon carbide electronic bands
• Quantum Confinement of Electron-Phonon Coupling in Graphene Quantum Dots
• Nonuniform grids for Brillouin zone integration and interpolation
• Temperature dependence of the optical properties of silicon nanocrystals
• Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations
• Low temperature-semiconductor band gap thermal shifts: T^4 shifts from ordinary acoustic and T^2 from piezoacoustic coupling
• 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
• Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
• Quantum vibronic effects on the electronic properties of molecular crystals
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization
• Response Theory of the Electron-Phonon Coupling
• Experimental determination of the bare energy gap of GaAs without the zero-point renormalization
• Microscopic processes during ultra-fast laser generation of Frenkel defects in diamond
• Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems