GW calculations of the band gaps of BC2N polytypes

Regular Article

Abstract

Band structures for BC2N polytypes are calculated using density functional theory with local density approximation. Band energies at high symmetry k-points are corrected using the GW method to accurately predict the band gap. β-BC2N and w-BC2N have indirect band gaps. z-BC2N has a direct band gap. The differences between direct band gap energies and indirect band gap energies are very small for both z*-BC2N and t-BC2N, indicating a quasi-direct band gap character.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Department of Materials ScienceFudan UniversityShanghaiP.R. China

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