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Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
Published on: July 17, 2020
Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for
Patrick Rinke1, Anderson Janotti, Matthias Scheffler
1Materials Department, University of California, Santa Barbara, California 93106, USA.
Abstract:
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We demonstrate for the silicon self-interstitial that combining LDA with quasiparticle energy calculations in the G0W0 approach increases the defect formation energy of the neutral charge state by approximately 1.1 eV, which is in good agreement with diffusion Monte Carlo calculations (E. R. Batista, Phys. Rev. B 74, 121102(R) (2006)10.1103/PhysRevB.74.121102; W.-K. Leung Phys. Rev. Lett. 83, 2351 (1999)10.1103/PhysRevLett.83.2351). Moreover, the G0W0-corrected charge transition levels agree well with recent measurements.
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