Adsorption of NO gas molecule on the vacancy defected and transition metal doped antimonene: A first-principles study. (January 2023)

• Record Type: Journal Article
• Authors: Chen, Guo-Xiang; Du, Rui-Yun; Wang, Dou-Dou; Chen, Zhe; Liu, Shuai; Zhang, Jian-Min
• Is Part Of: Vacuum. Volume 207(2023)
• Publication Date: 2023-01
• Subjects: Antimonene -- Vacancy defects -- TM doping -- NO molecule -- DFT-D2 -- Adsorption properties; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2022.111654
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: The adsorption behaviors of single vacancy defected and transition metal (TM) atoms (Sc, Ti) doped antimonene for NO molecule have been systematically investigated using the first-principles calculations based on the density functional theory (DFT-D2 method). The results show that the NO molecule is physisorbed on pure antimonene with the low adsorption energy. While the NO molecule is chemisorption on single vacancy defected antimonene (SV-antimonene), TM doped antimonene (Sc-antimonene, Ti-antimonene) and TM doped single vacancy defected antimonene (Sc-SV-antimonene, Ti-SV-antimonene). The introduction of vacancy defects and TM atoms can effectively enhance the interaction between the NO molecule and the antimonene by analyzing the density of states (DOS), charge density difference (CDD) and the electron localization function (ELF). In addition, the significant changes in work function (WF) after NO adsorption indicate that defected and doped antimonene are sensitive to NO molecule. The optical properties suggest that the increase in absorption coefficients of all adsorption systems can be observed in the visible region. Therefore, these results provide theoretical guidance for the design of high-sensitive gas sensors based on antimonene. Highlights: The adsorption properties of NO on vacancy defected and TM doped antimonene are studied by DFT-D2 method. The adsorption ability of antimonene to NO can be improved by introducing vacancy defects and TM dopant. The covalent and ionic bond between the modified substrates and NO can be observed by analyzing the ELF. Vacancy defects and TM doping can tune the WF values and optical absorption coefficients of the NO adsorption systems.