Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

• Published in: Chemical physics letters Vol. 643; pp. 27 - 33
• Main Authors: Luo, Hao, Cao, Yijiang, Zhou, Jing, Feng, Jumeng, Cao, Jiamu, Guo, Hai
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2016

•Density of states and charge of transfer are connected to discuss how doped MoS2 improves gas adsorption properties.•Multiple NO2 molecules adsorption on Si-doped MoS2.•Si-doped MoS2 is indicated to be the most suitable sensing material of all three systems. Using first-principles calculations, we...