AUTHOR=Qian Guochao , Peng Qingjun , Zou Dexu , Wang Shan , Yan Bing , Zhou Qu 

TITLE=First-Principles Insight Into Au-Doped MoS2 for Sensing C2H6 and C2H4

JOURNAL=Frontiers in Materials

VOLUME=7

YEAR=2020

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2020.00022

DOI=10.3389/fmats.2020.00022

ISSN=2296-8016

ABSTRACT=<p>C<sub>2</sub>H<sub>6</sub> and C<sub>2</sub>H<sub>4</sub> gases are two typical decompositions produced by partial discharge of transformer oil. To fully evaluate the feasibility of MoS<sub>2</sub>-based materials for the detection of C<sub>2</sub>H<sub>6</sub> and C<sub>2</sub>H<sub>4</sub> gases, the adsorption of C<sub>2</sub>H<sub>6</sub> and C<sub>2</sub>H<sub>4</sub> molecules on intrinsic and Au-doped MoS<sub>2</sub> monolayer have been studied in this paper by the First-principle of Density Functional Theory (DFT). The adsorption mechanism of MoS<sub>2</sub>-based monolayer were investigated carefully in terms of adsorption energy, adsorption distance, bandgap structure, charge transfer and density of states (DOS). The calculated results show that the adsorption structures of the C<sub>2</sub>H<sub>6</sub> and C<sub>2</sub>H<sub>4</sub> molecules on Au-doped MoS<sub>2</sub> monolayer with larger adsorption energies were stable, and have shorter adsorption distance, higher charge transfer, and stronger orbital hybridization compared with the corresponding MoS<sub>2</sub> monolayer adsorption structures. It is concluded that the doped-Au atom affects the electronic structure of MoS<sub>2</sub> monolayer to enhance the adsorption capacity. From this aspect, the present research offers a theoretical guidance to the application of Au-doped MoS<sub>2</sub> materials as the sensing material for C<sub>2</sub>H<sub>6</sub> and C<sub>2</sub>H<sub>4</sub> gases.</p>