Issue 47, 2018

2H → 1T′ phase transformation in Janus monolayer MoSSe and MoSTe: an efficient hole injection contact for 2H-MoS2

Abstract

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted much scientific attention for applications in nanoelectronic and optoelectronic devices. The physical and chemical properties of 2D TMDs depend on their phase structures. In this study, electron doping-induced 2H → 1T′ structural transformation of MoS2, Janus MoSSe and MoSTe monolayers was studied by using density functional theory. Phonon dispersion calculation showed that both 2H- and 1T′-MoSX (X–S, Se and Te) monolayers were dynamically stable. Janus monolayer 2H-MoSX exhibited band gap of 1.0–1.68 eV, whereas Janus monolayer 1T′-MoSX was found to be a semiconductor with narrow band gap of 0.13–0.26 eV. The critical values of electron concentration to trigger 2H → 1T′ structural phase transformation decreased as X atom changed from S to Te in MoSX (X–S, Se and Te) monolayer. The in-plane stiffness decreased with increasing electron concentration for 2H-phase, whereas that of the 1T′-phase changed slightly with electron concentration; thus, electron doping destabilized the crystal structure of 2H-phase. The 1T′-phase could provide an efficient hole injection contact to 2H-MoS2 for use in nano-electronic devices.

Graphical abstract: 2H → 1T′ phase transformation in Janus monolayer MoSSe and MoSTe: an efficient hole injection contact for 2H-MoS2

Supplementary files

Article information

Article type
Paper
Submitted
30 Sep 2018
Accepted
04 Nov 2018
First published
06 Nov 2018

J. Mater. Chem. C, 2018,6, 13000-13005

2H → 1T′ phase transformation in Janus monolayer MoSSe and MoSTe: an efficient hole injection contact for 2H-MoS2

Z. Wang, J. Mater. Chem. C, 2018, 6, 13000 DOI: 10.1039/C8TC04951C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements