期刊论文

Liu, Li-Min

英文

Advanced Theory and Simulations

2513-0390

2018

1

10

1800082-

10.1002/adts.201800082

This work was supported by the National Natural Science Foundation of China (Nos. 51602092, 51572016, 21472038 and U1530401), the Hunan Provincial Natural Science Foundation of China (No. 2017JJ3006), the Construct Program for Key Disciplines in Hunan Province and the Science and the Technology Plan Project of Hunan Province (2016TP1020), Open fund project of Hunan Provincial Key Laboratory of Intelligent Information Processing and Application for Hengyang normal university. This research was supported by a Tianhe‐2JK computing time award at the Beijing Computational Science Research Center (CSRC) and the Special Program for Applied Research on Super Computation of the NSFC‐Guangdong Joint Fund (the second phase).

本校为第一机构

Transition metal chalcogenides have attracted considerable attention because of their wide applications in solving energy and environmental problems. Here, the electronic structures and optical properties of Janus MoSSe nanotubes are explored by first-principles calculations. It is shown that the Janus MoSSe nanotubes exhibit versatile electronic properties. All zigzag MoSSe nanotubes exhibit a direct band gap with a good optical absorption. More interestingly, the electronic structure of the armchair MoSSe nanotubes is greatly dependent on the...