Energetics and metastability of the silicon vacancy in cubic SiC

Abstract

The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the band gap problem. The obtained formation and transition energies deviate significantly from the usual density functional theory evaluations and now compare favorably with experiment. A new assignment for the main line of photoluminescence is then proposed. We further perform GW calculations for the saddle point of reaction paths. The resulting barrier energies explain the thermal annealing experiments thanks to an original mechanism mediated by a minority charge configuration.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• Many body effects in the excitation spectrum of a defect in SiC

Cited by in corpus (4)

• Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case
• Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation
• A QM/MM equation-of-motion coupled-cluster approach for predicting semiconductor color-center structure and emission frequencies
• Elastic properties of cubic silicon carbide with Si vacancies