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GW calculations of the band gaps of BC2N polytypes

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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.

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Zhu, T., Gao, S. GW calculations of the band gaps of BC2N polytypes. Eur. Phys. J. B 85, 285 (2012). https://doi.org/10.1140/epjb/e2012-30291-y

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