基于第一性原理的金属掺杂WS_(2)增强气体传感器性能研究

Metal Doping of WS_(2) for Enhanced Gas Sensing Performance Based on First-principles Calculations

对于驾驶舱空气安全质量问题越来越受到人们的关注,而空气质量检测与传感器相关。本文通过第一性原理方法系统的研究金属(Au、Pt、Ag)掺杂二维材料WS_(2)提升气体CO、NO、SO_(2)的检测性能和性质,包括吸附行为、吸附能和电荷转移。结果表明,Ag、Au掺杂WS_(2)单层后的电子性质具有金属属性,吸附能相应的增加;另外气体距离基底的距离变小;除Pt掺杂吸附NO气体,基底作为电子的受体,其余基底均作为电子的供体。通过分析得到了Ag、Au掺杂的WS_(2)单层对于检测三种有害气体非常有效,气敏性能为NO_(2)大于SO_(2)大于CO。本研究从理论角度研究了二维材料WS_(2)掺杂Au、Pt、Ag检测气体CO、NO、SO_(2)的灵敏性,为气体传感器的开发提供新的思路和途径。

There is a growing concern for cockpit air quality issues, and air quality detection is related to sensors. This paper systematically investigates the detection performance and properties of metal(Au, Pt, Ag) doped two-dimensional materials WS_(2)for lifting gases CO, NO, SO_(2)by first principles calculations, including adsorption behavior, adsorption energy and charge transfer. The results show that the electronic properties of Ag, Au doped WS_(2)monolayers have metallic properties and the adsorption energy increases accordingly;in addition, the distance of the gas from the substrate becomes smaller;except for the Pt doped adsorption of NO gas, the substrate acts as an electron acceptor and the rest of the substrate acts as an electron donor. The results show that the Ag/Au-doped WS_(2)monolayer is very effective for the detection of three hazardous gases, and the gassensitive performance is greater for NO_(2)than SO_(2)than CO. In this study, the sensitivity of two-dimensional materials WS_(2)doped with Au, Pt, and Ag for the detection of gases CO, NO, and SO_(2)is investigated from a theoretical point of view, providing new ideas and approaches for the development of gas sensors.