GW calculations of the band gaps of BC2N polytypes

被引：0
作者：
T. Zhu
S.P. Gao
机构：
[1] Fudan University,Department of Materials Science
来源：
The European Physical Journal B | 2012年 / 85卷
关键词：
Solid State and Materials;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
引用
收藏
相关论文
共 229 条
[1]  
Zhang R.Q.(1999)undefined Appl. Phys. Lett. 75 2259-undefined
[2]  
Chan K.S.(2001)undefined Phys. Rev. B 64 094108-undefined
[3]  
Cheung H.F.(2001)undefined Int. J. Inorg. Mater. 3 943-undefined
[4]  
Lee S.T.(2003)undefined Phys. Rev. Lett. 91 015502-undefined
[5]  
Sun H.(2004)undefined Phys. Rev. Lett. 93 195504-undefined
[6]  
Jhi S.H.(2009)undefined Diamond Rel. Mater. 18 1278-undefined
[7]  
Roundy D.(2001)undefined Comput. Mater. Sci. 20 107-undefined
[8]  
Cohen M.L.(2007)undefined Phys. Rev. B 76 092107-undefined
[9]  
Louie S.G.(2010)undefined Diamond Rel. Mater. 19 100-undefined
[10]  
Mattesini M.(2007)undefined Phys. Rev. B 76 100101R-undefined
12345678910