文献类型：期刊文献

英文题名：The physical properties of Li-doped g-C3N4 monolayer sheet investigated by the first-principles

作者：Ruan, Linwei[1];Xu, Gengsheng[1];Gu, Lina[1];Li, Cun[1];Zhu, Yujun[1];Lu, Yunxiang[2]

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

年份：2015

卷号：66

起止页码：156

外文期刊名：MATERIALS RESEARCH BULLETIN

收录：;EI(收录号：20150900581326);WOS:【SCI-EXPANDED(收录号:WOS:000352171100024)】；

基金：This work was financially supported by the National Natural Science Foundation of China (21371002, 21001001), 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：Layered compounds; Surfaces; Optical properties; Electrical properties; Thermodynamic properties

摘要：The geometric, electronic, optical properties, thermodynamic stability, and work function of Li-doped g-C3N4 monolayer were investigated by the first-principles calculation. It was found that the Li atoms were preferentially substituted the open-hollow sites of g-C3N4. Interestingly, the "odd" number of Li doped g-C3N4 showed metallic properties, while the "even" number of Li atoms widened the band gap of g-C3N4. The HOMO and LUMO distributions reveal that the active sites located at edge N and C atoms for both pristine and the Li-doped g-C3N4. In addition, thermodynamic analysis showed that the doped Li atoms reduced the thermodynamic stability of g-C3N4 monolayer sheets. (C) 2015 Elsevier Ltd. All rights reserved.