Adsorption and sensing behaviors of SF6 decomposed species on pristine and Ru/Ti-modified stanene monolayer: A first-principles study

作者：Ma, Kexin; Wang, Yanwen; Zheng, Yunxin; Xiao, Jianrong; Xu, Liang; Dai, Xueqiong^*; Wang, Zhiyong^*

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2022, 142: 115307.

DOI：10.1016/j.physe.2022.115307

• SF6 decomposed gases
• Ru/Ti-doped stanene
• Sensitivity gas sensors
• First-principle theory

In this article, the effects of TM(TM = Ru, Ti) doping on the geometric and electronic structures of pristine stanene monolayer are investigated by using first-principles. Our calculated results show that TM atom can stably adsorb on the stanene monolayer surface. In particular, the Ti atom modification dramatically enhanced the adsorption energy. For instance, for the case of gas-stanene adsorption, adsorption properties are SF6 (3.24eV) > SO2F2 (2.7eV) > SOF2 (2.25eV) > H2S (0.36eV). Upon Ru-stanene adsorption, adsorption properties are SF6 (3.87eV) > SO2F2 (2.44eV) > SOF2 (1.51eV) > H2S (1.04eV). In the Ti-stanene adsorbing system, adsorption properties are SO2F2 (7.85eV) > SOF2 (7.47eV) > SF6 (6.56eV) > H2S (1.04eV). Besides, the density of states (DOS) and band structure demonstrate that these systems are direct semiconductor. And charge density analysis reveals a significant charge transfer from TM-stanene to adsorbed gases, especially for the Ti-stanene adsorption system, it appears larger charge transfer than that of the pristine stanene and Ru-stanene adsorption system. In addition, the resolution time of SF6 and its related decomposition gases show that Ru-stanene monolayer has a better sensing performance for H2S gas. Therefore, these results indicate that TM-stanene shows great sensing potential for a new type gas adsorbent.

• 单位
  江西理工大学; 桂林理工大学