GW calculations of the band gaps of BC2N polytypes
Department of Materials Science, Fudan University,
a e-mail: email@example.com
Received in final form: 30 May 2012
Published online: 20 August 2012
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.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2012