Gas molecular adsorption effects on the electronic and optical properties of monolayer SnP3. (October 2019)

• Record Type: Journal Article
• Authors: Niu, Fanfan; Cai, Miao; Pang, Jiu; Li, Xiaoling; Yang, Daoguo; Zhang, Guoqi
• Is Part Of: Vacuum. Volume 168(2019)
• Publication Date: 2019-10
• Subjects: Monolayer SnP3 -- Electronic properties -- Optical properties -- Gas adsorption; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2019.108823
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: We have investigated the electronic and optical properties of monolayer SnP3 adsorbed by small gas molecules by using first-principle calculations based on density functional theory. Six initial adsorption sites were selected to explore the most sensitive site to investigate the optimal adsorption positions of CH4, H2 O, NH3, NO, NO2, and SO2 adsorbed on the monolayer SnP3 . Aiming at the optimal adsorption configurations, the adsorption energy, adsorption distance, and charge densities are computed to investigate the adsorption types. Our results reveal that monolayer SnP3 is sensitive to NO and SO2 via strong physical adsorption, and NO2 via chemical adsorption, thereby forming a new bond between O and P atoms. Analysis of the optical property shows that the adsorption of NO, NO2, and SO2 can remarkably influence the dielectric function and adsorption coefficient of monolayer SnP3 . Our theoretical studies indicate that monolayer SnP3 is a good gas-sensitive material used for NO, NO2, and SO2 detection. Highlights: The adsorption behaviors of a new two-dimensional material (SnP3 ) were analyzed. Monolayer SnP3 can detect NO and SO2 by strong physically adsorption. Monolayer SnP3 would make one of N–O bonds of NO2 broken by chemical adsorption. NO, NO2, and SO2 adsorption affect the optical properties of SnP3 obviously.