Open AccessNO gas adsorption properties of MoS2 from monolayer to trilayer: a first-principles study
Author(s) -
Zhaohua Wang,
Yanni Zhang,
Yanbing Ren,
Miaomiao Wang,
Zhiyong Zhang,
Wei Zhao,
Junfeng Yan,
Chunxue Zhai,
Jiangni Yun
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abdb50
Subject(s) - adsorption , monolayer , materials science , bilayer , electron mobility , mulliken population analysis , charge (physics) , density functional theory , band gap , impurity , chemical physics , density of states , charge density , electron transfer , conductivity , analytical chemistry (journal) , condensed matter physics , nanotechnology , chemistry , computational chemistry , optoelectronics , membrane , physics , organic chemistry , biochemistry , quantum mechanics
The NO gas adsorption properties of the monolayer, bilayer and trilayer MoS 2 has been studied based on the first-principles calculation. The interaction between NO and MoS 2 layers is weak physical adsorption, which is evidenced by the large distance (>3 Å), small adsorption energies (<0.9 eV) and deformation electron density. Moreover, the effect of the NO adsorption on the charge transfer and the electronic properties are also discussed. For all the NO adsorption cases, 0.04 e charge transfer exists by Mulliken/Hirshfeld analysis and and the charge density difference between NO molecular and MoS 2 layers. The NO adsorption can obviously induces new impurity states at about 0.5 eV in the band gap that can lead to the change of the transport properties of the MoS 2 layers and then it could detect the NO gas. We also performed semi-quantitatively theoretical analysis from the carrier concentration n and carrier mobility μ to obtain the effect of the NO adsorption on electrical conductivity. Our results provide a theoretical basis for the application of MoS 2 layers as gas sensors for important NO polluting gases in air.