GW calculations of the band gaps of BC2N polytypes

Regular Article


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.


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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