文献类型：期刊文献

英文题名：Trigonal multivalent polonium monolayers with intrinsic quantum spin Hall effects

作者：Bao, Hairui[1,2,3];Zhao, Bao[1,2,3,4];Zhang, Jiayong[5];Xue, Yang[1,2,3,6];Huan, Hao[1,2,3];Gao, Guanyi[1,2,3];Yang, Zhongqin[1,2,3,7]

机构：[1]Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China;[2]Fudan Univ, Key Lab Computat Phys Sci MOE, Shanghai 200433, Peoples R China;[3]Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China;[4]Liaocheng Univ, Sch Phys Sci & Informat Technol, Shandong Key Lab Opt Commun Sci & Technol, Liaocheng 252059, Shandong, Peoples R China;[5]Suzhou Univ Sci & Technol, Sch Phys Sci & Technol, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Tech, Suzhou 215009, Peoples R China;[6]East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;[7]Shanghai Qi Zhi Inst, Shanghai 200030, Peoples R China

年份：2022

卷号：12

期号：1

外文期刊名：SCIENTIFIC REPORTS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000756832600031)】；

基金：This work was supported by National Natural Science Foundation of China under Grants Nos. 11574051, 11874117, 11604134, 12174059, and 11904101 and Natural Science Foundation of Shanghai under Grant No. 21ZR1408200. The calculations were performed at the High Performance Computational Center (HPCC) of the Department of Physics at Fudan University.

语种：英文

摘要：Two-dimensional (2D) topological insulators, a type of the extraordinary quantum electronic states, have attracted considerable interest due to their unique electronic properties and promising potential applications. Recently, the successful fabrication of 2D Te monolayers (i.e. tellurene) in experiments (Zhu et al., Phys Rev Lett 119:106101, 2017) has promoted researches on the group-VI monolayer materials. With first-principles calculations and tight-binding (TB) method, we investigate the structures and electronic states of 2D polonium (poloniumene), in which Po is a congener of Te. The poloniumene is found to have the tendency of forming a three-atomic-layer 1 T-MoS2-like structure (called trigonal poloniumene), namely, the central-layer Po atoms behave metal-like, while the two-outer-layer Po atoms are semiconductor-like. This unique multivalent behavior of the Po atoms is conducive to the structural stability of the monolayer, which is found to be an intrinsic quantum spin Hall insulator with a large band gap. The nontrivial topology originates from the p(x,y) - p(z) band inversion, which can be understood based on a built TB model. The poloniumene with different congener elements doped is also explored. Our results provide a thorough understanding of structures and electronic states of 2D polonium-related materials.