文献类型：期刊文献

英文题名：Unusual mechanical and electronic behaviors of bulk layered hydrogen substituted graphdiyne under biaxial strain

作者：Pan, Hongzhe[1,2];Zhang, Hongyu[3];Wang, Haifeng[2,4];Li, Jianfu[1];Sun, Yuanyuan[1,2];Lu, Weitao[1];Wang, Xiaoli[1]

机构：[1]Linyi Univ, Sch Phys & Elect Engn, Linyi 276000, Shandong, Peoples R China;[2]Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China;[3]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[4]Shihezi Univ, Dept Phys, Coll Sci, Xinjiang 832003, Peoples R China

年份：2020

卷号：513

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20200808202657);WOS:【SCI-EXPANDED(收录号:WOS:000523184600121)】；

基金：This work was supported by the Natural Science Foundation of Shandong Province (Grant Nos. ZR2019MA042, JQ201602, ZR2018MA038, ZR2017JL007 and 2019GGX103032) and the National Natural Science Foundation of China (Grant Nos. 11674144, 11974154, 11974153, 11864033 and 11304096). We are grateful to the High Performance Computing Center (HPCC) of Nanjing University for doing the numerical calculations in this paper on its blade cluster system.

语种：英文

外文关键词：Hydrogen substituted graphdiyne; Biaxial strain; Mechanical properties; Band gap; First-principles calculations

摘要：Recently, a novel layered carbon-based material, i.e. the hydrogen substituted graphdiyne (HsGDY), has been synthesized through an in situ cross-coupling reaction of triethynylbenzene (Nat. Commun., 2017, 8, 1172). Herein, the most favorable stacking order for bulk layered HsGDY (b-HsGDY) was determined based on firstprinciples calculations, and then its mechanical and electronic properties under biaxial strain were systematically studied. The results show that the ABC-stacking structure is the most favorable configuration for b-HsGDY. Interestingly, this material exhibits a behavior similar to an auxetic material under biaxial tensile strain and its band gap increases with the increase of either the tensile strain or the compression strain within the strain range of - 0.03 <= epsilon <= 0.05. These extraordinary properties endow the b-HsGDY with great potential in designing electromechanical devices.