abstract

• Herein, we report on the doping of monolayer WSe2 with Pd, Ag, Au, and Pt as a promising approach to improve the gas sensing performance of the 2D material. The adsorption of CO2, NO2 and SO2 gas molecules on Pd, Ag, Au, and Pt-doped monolayer WSe2 are studied in terms of adsorption energy, charge transfer and band structure. Results suggest that NO2 adsorption on Ag-WSe2 monolayer is energetically favorable giving rise to the most stable configuration. NO2 is chemisorb on the doped monolayer surface due to a strong interaction. We study the influence of applying strain on the gas molecule/TM-WSe2 adsorption systems. Increasing the stain, the adsorption properties decrease for NO2. Our results indicate that Ag-WSe2 monolayer is a great candidate for the development of efficient NO2 gas sensors. © 2020 Elsevier B.V.

authors

• Jia F.
• Ni J.
• Quintana Ruiz Mildred
• Song S.
• Wang W.

publication date

• 2020-01-01

funding provided via

• 2018YFC1901502  Grant
• Anhui University of Science and Technology, AUST  Grant
• Consejo Nacional de Ciencia y Tecnología, CONACYT: CB-A1-S-8817  Grant
• Fundación Marcos Moshinsky: 935434  Grant
• Ministry of Land and Resources of the People's Republic of China, MLR: KLRM-KF201802  Grant

published in

• Applied Surface Science  Journal

keywords

• Adsorption energy; Band structures; DFT; Electronic structure; Gas molecule; Monolayer WSe2; Strain Adsorption; Band structure; Charge transfer; Chemical sensors; Electronic structure; Gas detectors; Gases; Gold compounds; Molecules; Monolayers; Nitrogen oxides; Palladium compounds; Silver compounds; Strain; Adsorption energies; Adsorption properties; Adsorption system; Computational investigation; Gas molecules; Monolayer surface; Stable Configuration; Strong interaction; Selenium compounds

Digital Object Identifier (DOI)

• 10.1016/j.apsusc.2020.145911

start page

end page

volume

• 514