The mechanical anisotropy, structural properties, electronic band structures and thermal properties of C 2 N 2 (CH 2 ), Si 2 N 2 (SiH 2 ) and Ge 2 N 2 (GeH 2 ) are detailed and investigated in this work. The novel silicon nitride phase Si 2 N 2 (SiH 2 ) and germanium nitride phase Ge 2 N 2 (GeH 2 ) in the Cmc 2 1 structure are proposed in this work. The novel proposed Si 2 N 2 (SiH 2 ) and Ge 2 N 2 (GeH 2 ) are both mechanically and dynamically stable. The electronic band calculation of the HSE06 hybrid functional shows that C 2 N 2 (CH 2 ), Si 2 N 2 (SiH 2 ) and Ge 2 N 2 (GeH 2 ) are all wide band gap semiconductor materials, and C 2 N 2 (CH 2 ) and Si 2 N 2...

中文翻译：

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X 2 N 2（XH 2）的机械各向异性和电子性质：第一性原理计算

本文详细研究了C 2 N 2（CH 2），Si 2 N 2（SiH 2）和Ge 2 N 2（GeH 2）的力学各向异性，结构性能，电子能带结构和热性能。在这项工作中，提出了新颖的Cmc 2 1结构的氮化硅相Si 2 N 2（SiH 2）和氮化锗相Ge 2 N 2（GeH 2）。提出的新颖的Si 2 N 2（SiH 2）和Ge 2 N 2（GeH 2）在机械和动态方面均稳定。HSE06混合功能的电子带计算表明，C 2 N 2（CH 2），Si 2 N 2（SiH 2）和Ge 2 N 2（GeH 2）均为宽带隙半导体材料，而C 2 N 2 （CH 2）和Si 2 N 2 ...