Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2

Hai He; Pengfei Lu; Liyuan Wu; Chunfang Zhang; Yuxin Song; Pengfei Guan; Shumin Wang

doi:10.1186/s11671-016-1550-2

Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2

Nanoscale Res Lett. 2016 Dec;11(1):330. doi: 10.1186/s11671-016-1550-2. Epub 2016 Jul 15.

Authors

Hai He¹, Pengfei Lu^{2

3}, Liyuan Wu¹, Chunfang Zhang⁴, Yuxin Song⁵, Pengfei Guan⁶, Shumin Wang^{5

7}

Affiliations

¹ State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 72, Beijing, 100876, China.
² State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 72, Beijing, 100876, China. photon.bupt@gmail.com.
³ State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, 200050, China. photon.bupt@gmail.com.
⁴ Beijing Computational Science Research Center, Beijing, 100084, China.
⁵ State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, 200050, China.
⁶ Beijing Computational Science Research Center, Beijing, 100084, China. pguan@csrc.ac.cn.
⁷ Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296, Gothenburg, Sweden.

Abstract

First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS2. Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS2 over the 1H phase through adsorption of Na atoms. The type of distortion depends on the concentration of adsorbed Na atoms and changes from zigzag-like to diamond-like with the increasing of adsorbed Na atom concentrations. Our calculations show that the phase transition from 1H-MoS2 to 1T-MoS2 can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS2 monolayer. These results indicate that MoS2 is one of potential negative electrodes for Na-ion batteries.

Keywords: First-principles; MoS2; Phase transition; Structural stability.