期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 26, 页码 14113-14121出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b03284
关键词
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资金
- National Natural Science Foundation of China [11321202, 11472242]
- JSPS [25000012, 26289006, 15K13831]
- Grants-in-Aid for Scientific Research [15K13831, 26289006, 25000012] Funding Source: KAKEN
The flexible nature and high surface-to-volume ratio make monolayer-MoS2 a novel paradigm for tunable nanoelectronic devices. However, for further improvement in the performance of these devices, a new design strategy is essential to modulate the properties of an inert MoS2 basal plane. Here, we demonstrate from first-principles that the gas adsorption and magnetic properties of MoS2 can be modulated through Mo-S antisite doping and strain. The Mo-S defect with localized d-orbital electron density significantly promotes the catalytic activity which leads to highly enhanced adsorption of NO, NO2, NH3, CO, and CO2 gas molecules. On application of a biaxial tensile strain, the adsorption of NH3 is further enhanced for the antisite-doped MoS2. In addition, strain induced switching of magnetic states is also realized in antisite-doped MoS2 with and without adsorbed gas species. The superior strain modulation of antisite-doped MoS2 is explained by quantum confinement effect and strain-induced accumulation/depletion of charge density at the defect site. These results suggest MoS2 can be a promising avenue to design nanoscale spintronic devices and gas sensors.
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