کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1592983 | 1002681 | 2012 | 4 صفحه PDF | دانلود رایگان |
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.
► Structures of hexagonal boron nitride polytypes are studied by dispersion-corrected DFT.
► Band gap characters of hexagonal boron nitride are predicted by GW method.
► Hexagonal boron nitride polytype with quasi-direct band gap type is probably exists.
► GW band-gap energies are used to interpret recently reported experimental results.
Journal: Solid State Communications - Volume 152, Issue 19, October 2012, Pages 1817–1820