Modulation of Gas Adsorption and Magnetic Properties of Monolayer-MoS2 by Antisite Defect and Strain

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• 作者：MPK Sahoo ; Jie Wang ; Yajun Zhang ; Takahiro Shimada ; Takayuki Kitamura
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：July 7, 2016
• 年：2016
• 卷：120
• 期：26
• 页码：14113-14121
• 全文大小：650K
• 年卷期：0
• ISSN：1932-7455

文摘

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 that antisite-doped MoS₂ can be a promising avenue to design nanoscale spintronic devices and gas sensors.