文献类型：期刊文献

英文题名：First principles calculations of the pressure affection to g-C3N4

作者：Ruan, Lin-Wei[1];Zhu, Yu-Jun[1];Qiu, Ling-Guang[1];Yuan, Yu-Peng[1];Lu, Yun-Xiang[2]

机构：[1]Anhui Univ, Dept Chem & Chem Engn, Hefei 230601, Anhui, Peoples R China;[2]E China Univ Sci & Technol, Dept Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2014

卷号：91

起止页码：258

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：;EI(收录号：20142317784272);WOS:【SCI-EXPANDED(收录号:WOS:000339129100033)】；

基金：This work was financially supported by the National Natural Science Foundation of China (21371002, 21303002), Natural Science Foundation of Anhui Province of China (1408085MB22), and Doctoral Scientific Research Foundation of Anhui University (02303319).

语种：英文

外文关键词：g-C3N4; Pressure; First-principles calculation

摘要：In this work, the effect of pressure (0-40 GPa) on the geometric, electronic, optical, elastic and thermodynamic properties of g-C3N4 were calculated by the first principles. The calculated lattice constants a and b at zero pressure and zero temperature are in good agreement with the previous reported results, while the lattice constant c is smaller than the experimental and theoretical values. The band gap of g-C3N4 was gradually narrowed with increase of the pressure, and the absorption edge under 40 GPa was 680 nm. The calculated Poisson ratio gamma suggested that a conversion of g-C3N4 from brittle material into ductile material occurred with increasing the pressure, and the conversion point was 35 GPa. The thermodynamic properties of g-C3N4 under pressures are also calculated and discussed. The longitudinal wave velocity is calculated to be 9.25 km/s, which is slightly larger than experimental value at the ambient condition. (C) 2014 Elsevier B.V. All rights reserved.