A theoretical simulation of small-molecules sensing on an S-vacancy SnS 2 monolayer

作者：Rumeng Zhao, Tianxing Wang, Mingyu Zhao, Congxin Xia, Xu Zhao, Yipeng An, Xianqi Dai · 发表于：Physical Chemistry Chemical Physics · 年份：2017 · DOI：10.1039/c7cp00336f · 被引用次数：67 · 研究领域：2D Materials and Applications、Gas Sensing Nanomaterials and Sensors、Advanced Thermoelectric Materials and Devices

Using first-principle atomistic simulations, we focused on the electronic structures of small gas molecules (CO, H 2 O, NH 3 , NO, and NO 2 ) adsorbed on the S-vacancy SnS 2 monolayer.