Thermal evolution of silicon carbide electronic bands

Abstract

Direct observation of temperature dependence of individual bands of semiconductors for a wide temperature region is not straightforward, in particular. However, this fundamental property is a prerequisite in understanding the electron-phonon coupling of semiconductors. Here we apply \emph{ab initio} many body perturbation theory to the electron-phonon coupling on hexagonal silicon carbide (SiC) crystals and determine the temperature dependence of the bands. We find a significant electron-phonon renormalization of the band gap at 0~K. Both the conduction and valence bands shift at elevated temperatures exhibiting a different behavior. We compare our theoretical results with the observed thermal evolution of SiC band edges, and discuss our findings in the light of high temperature SiC electronics and defect qubits operation.

arXiv comment8 pages, 3 figures + Supplementary

References in corpus (30)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Electron-phonon interactions from first principles
• Quantum computing with defects
• Many-body perturbation theory calculations using the yambo code
• Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
• Probing spin-phonon interactions in silicon carbide with Gaussian acoustics
• Electrically and mechanically tunable electron spins in silicon carbide color centers
• Phonon-assisted optical absorption in silicon from first principles
• {\it Ab--initio} finite temperature excitons
• Resonant addressing and manipulation of silicon vacancy qubits in silicon carbide
• Optical charge state control of spin defects in 4H-SiC
• Effect of the quantistic zero-point atomic motion on the opto-electronic properties of diamond and trans-polyacetylene
• The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
• All-optical dc nanotesla magnetometry using silicon vacancy fine structure in isotopically purified silicon carbide
• Ab initio calculations of ultra-short carrier dynamics in 2D materials: valley depolarization in single-layer WSe${}_2$
• Anomalous temperature dependence of the band-gap in Black Phosphorus
• Optical thermometry based on level anticrossing in silicon carbide
• Temperature dependent excitonic effects in the optical properties of single-layer MoS${}_2$
• Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
• Coherent electrical readout of defect spins in 4H-SiC by photo-ionization at ambient conditions
• Exciton-phonon coupling in the UV absorption and emission spectra of bulk hexagonal boron nitride
• Dielectric screening of the Kohn anomaly of graphene on hexagonal boron nitride
• Many body effects in the excitation spectrum of a defect in SiC
• Excitation properties of the divacancy in 4H-SiC
• Theory of phonon-assisted luminescence in solids: application to hexagonal boron nitride
• Coherent control of defect spins in silicon carbide above 550 K
• Electron-electron and electron-phonon correlation effects on the finite temperature electronic and optical properties of zb-GaN
• Optical switching of defect charge states in 4H-SiC
• \emph{Ab initio} spin-strain coupling parameters of divacancy qubits in silicon carbide

Cited by in corpus (5)

• Phonon-induced renormalization of electron wave functions
• Nuclear quantum effects in structural and elastic properties of cubic silicon carbide
• Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
• Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
• Elastic properties of cubic silicon carbide with Si vacancies