First-principles study of CO and NO adsorption on pristine and transition metal doped blue phosphorene

• Published in: Vacuum Vol. 179; p. 109503
• Main Authors: Chen, Guo-Xiang, Wang, Rui-Xue, Wang, Dou-Dou, Li, Han-Xiao, Liu, Shuai, Zhang, Jian-Min
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.09.2020
• Subjects: Adsorption; Blue phosphorene; DFT-D2; Gas sensing; TM doping; Gas sensing; DFT-D2; Adsorption; Blue phosphorene; TM doping
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2020.109503

First-principles calculations within the density functional theory (DFT-D2 method) is carried out to systematically investigate the structural, energetic, electronic and magnetic properties of toxic CO and NO gas molecules on pristine and transition metal (TM) atom (Fe, Co, Ni, Pd, Ag and Pt) doped blue phosphorene. Our calculations show that the CO and NO molecules are physisorbed on pristine blue phosphorene due to small adsorption energies, charge transfer, and large adsorption distances of the adsorbed systems. TM doping can significantly enhance the interaction between the gas molecules and the blue phosphorene, leading to the CO and NO molecules absorbed on TM doped blue phosphorene belong to chemisorption with relatively large adsorption energies and charge transfer, except for CO adsorbed on Ag doped blue phosphorene. Meanwhile, the enhancing interaction between the gas molecules and TM doped blue phosphorene can dramatically induce magnetism and electrical conductivity changes. These results indicate that TM doped blue phosphorene is a potential candidate to develop novel two-dimensional phosphorene-based gas sensors. •Adsorptions of CO and NO gas molecules on pristine and TM doped blue phosphorene are studied by DFT-D2 method.•The chemical adsorption character of CO and NO molecules on TM doped blue phosphorene can be obtained.•TM atom doping can improve the gas molecules adsorption ability of pristine blue phosphorene.•The enhancing interaction between gas molecules and TM doped blue phosphorene can induce magnetism and conductivity changes.