Electronic Engineering and Information Science

745

Electronic Engineering and Information Science – Wang (Ed.)

© 2015 Taylor & Francis Group, London, ISBN: 978-1-138-02772-5

Adsorption of NO and NO

2

on monolayer MoS

2

: First principle study

H. Luo, Y.J. Cao, J.M. Feng, L. Lan & N. Zhang

College of Applied Science, Harbin University of Science and Technology, Harbin, China

ABSTRACT: Using first principles, we investigate the structure, electrical and magnetic properties of NO

and NO

2

adsorbed on monolayer MoS

2

. By changing different adsorption height, the most stable adsorption

system, adsorption energy and charge transfer are obtained, and physical adsorption is obtained between the gas

and the monolayer. Mulliken charge analysis shows that, NO and NO

2

exist as charge acceptors, NO and NO