Band structures for Ge₃N₄ polymorphs studied by DFT-LDA and GWA

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• 作者：Shang-Peng Gao ; ^{gaosp@fudan.edu.cn} ; Guanhua Cai ; Yuan Xu
• 关键词：Band structure ; Ge3N4 ; GW method ; Density functional theory
• 刊名：Computational Materials Science
• 出版年：2013
• 出版时间：February, 2013
• 年：2013
• 卷：67
• 期：Complete
• 页码：292-295
• 全文大小：473 K

文摘

Ab initio band structures for ¦Á-Ge₃N₄, ¦Â-Ge₃N₄, and ¦Ã-Ge₃N₄ are calculated using density functional theory with the local density approximation. The band energies of special k-points in the Brillouin zone are corrected using the GW approximation to accurately predict the band gap energy. The ¦Ã-Ge₃N₄ has a direct band gap of 3.462 eV, indicating its promising applications as a wide-band-gap semiconductor for short-wavelength optoelectronics.