Issue 21, 2016

Gas adsorption on MoS2/WS2 in-plane heterojunctions and the IV response: a first principles study

Abstract

New artificial in-plane heterojunctions based on two-dimensional transition metal dichalcogenides fabricated in recent reports are considered able to offer great scope for applications. Here, we study by first principles calculations the adsorption of CO, H2O, NH3, NO, and NO2 gas molecules on the MoS2/WS2 heterojunction. We have determined the optimal adsorption positions and the adsorption strength, which is driven by charge transfer between the molecules and the heterojunction. Except NH3, which performs as the charge donor, all the other studied molecules act as charge acceptors to the heterojunction. The charge transfer mechanism has been discussed by analyzing the electronic structure of the molecules and the heterojunction. Further calculations show that the molecule adsorption significantly affects the electronic transport properties of the heterojunction. Both the rectification behavior and the value of the passing current can be altered by adsorption, and such sensitivity to adsorption makes the heterojunction a superior gas sensor that promises wide-ranging applications.

Graphical abstract: Gas adsorption on MoS2/WS2 in-plane heterojunctions and the I–V response: a first principles study

Supplementary files

Article information

Article type
Paper
Submitted
20 Nov 2015
Accepted
22 Jan 2016
First published
26 Jan 2016

RSC Adv., 2016,6, 17494-17503

Author version available

Gas adsorption on MoS2/WS2 in-plane heterojunctions and the IV response: a first principles study

J. Sun, N. Lin, H. Ren, C. Tang, L. Yang and X. Zhao, RSC Adv., 2016, 6, 17494 DOI: 10.1039/C5RA24592C

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