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Stability, elastic anisotropy, and electronic properties of Ca2C3

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【作者】 张权； 魏群； 闫海燕； 朱轩民； 张军琴； 贾晓菲； 姚荣辉；

【Author】 Quan Zhang;Qun Wei;Hai-Yan Yan;Xuan-Min Zhu;Jun-Qin Zhang;Xiao-Fei Jia;Rong-Hui Yao;School of Microelectronics,Xidian University;School of Physics and Optoelectronic Engineering,Xidian University;College of Chemistry and Chemical Engineering,Baoji University of Arts and Sciences;Department of Electronic and Information Engineering,Ankang University;

【机构】 School of Microelectronics,Xidian University； School of Physics and Optoelectronic Engineering,Xidian University； College of Chemistry and Chemical Engineering,Baoji University of Arts and Sciences； Department of Electronic and Information Engineering,Ankang University；

【摘要】 The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca2C3 are performed, based on the first-principles calculations. Ca2C3 is found to be mechanically and dynamically stable only from 0 GPa to 24 GPa. The elastic anisotropy studies show that Ca2C3 exhibits the elastic anisotropy increasing with the augment of pressure. Furthermore, using the HSE06 hybrid functional, the electronic properties of Ca2C3 under pressure are calculated. The structure can be regarded as a quasi-direct band gap semiconductor, and the pressure-induced direct-indirect band gap transition is studied in detail.

【Abstract】 The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca2C3 are performed, based on the first-principles calculations. Ca2C3 is found to be mechanically and dynamically stable only from 0 GPa to 24 GPa. The elastic anisotropy studies show that Ca2C3 exhibits the elastic anisotropy increasing with the augment of pressure. Furthermore, using the HSE06 hybrid functional, the electronic properties of Ca2C3 under pressure are calculated. The structure can be regarded as a quasi-direct band gap semiconductor, and the pressure-induced direct-indirect band gap transition is studied in detail.

【关键词】 carbides； first-principles calculations； elastic properties； electronic structure；
【Key words】 carbides； first-principles calculations； elastic properties； electronic structure；
【基金】 supported by the National Natural Science Foundation of China(Grant Nos.11204007 and 61474089);the Natural Science Basic Research Plan in Shaanxi Province,China(Grant Nos.2016JM1026 and 2016JM1016);the Natural Science Foundation from Education Committee of Shaanxi Province,China(Grant Nos.16JK1049 and 16JK1016)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2017年06期
  • 【分类号】O469
  • 【被引频次】1
  • 【下载频次】12
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