Adsorption of H2, O2, H2O, OH and H on monolayer MoS2

J Phys Condens Matter. 2018 Jan 24;30(3):035003. doi: 10.1088/1361-648X/aaa03f. Epub 2017 Dec 19.

Abstract

Hydrogen and hydrogen-containing gases are commonly used as reductants in chemical vapor deposition growth of MoS2. Here, we consider the defects resulting from the presence of hydrogen during growth and the resulting electronically active defects. In particular, we find that the interstitial hydrogen defect is a negative-U center with amphoteric donor and acceptor properties. Additionally, we consider the effects of interaction with water and oxygen. The defects are analysed using density functional theory calculations.

Publication types

  • Research Support, Non-U.S. Gov't