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Crystal structures and band gap characters of h-BN polytypes predicted by the dispersion corrected DFT and GW method |
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| Authors: | Shang-Peng Gao |
| Affiliation: | 1. Department of Physical Chemistry, Chemistry Faculty, Urmia University, Urmia, Iran;2. School of Chemistry, College of Science, University of Tehran, Tehran, 14176, Iran;1. College of Science, Henan University of Technology, Zhengzhou 450001, China;2. The Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
| Abstract: | Geometry optimizations are performed for three polytypes of h-BN using density functional theory with dispersion correction for the van der Walls interaction. Quasiparticle band structure calculations are carried out to solve the controversy on band gap type of h-BN. Band energies are corrected by GW method. The h-BN with Bk structure has an indirect band gap of 5.840 eV. Two kinds of h-BN polytypes are shown to be mechanically stable and have quasi-direct band gap type. |
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