Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

• Main Authors: Zhou, Changjie, Yang, Weihuang, Zhu, Huili
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2015
• Subjects: DRNTU::Science::Chemistry::Physical chemistry::Electrochemistry
• Online Access: https://hdl.handle.net/10356/106046; http://hdl.handle.net/10220/26239
• Institution: Nanyang Technological University

Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS2 upon adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the de...