Sensing properties of nonmetal doped blue phosphorene toward NO and NO2 molecules: A first‐principles study

• Published in: International journal of quantum chemistry Vol. 122; no. 15
• Main Authors: Chen, Guo‐Xiang, Wang, Rui‐Xue, Li, Han‐Xiao, Chen, Xiao‐Na, An, Guo, Zhang, Jian‐Min
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.08.2022; Wiley Subscription Services, Inc
• Subjects: Adsorption; blue phosphorene; Charge transfer; Chemisorption; Chemistry; Density functional theory; DFT‐D2; gas sensing; Gas sensors; Nitrogen dioxide; nonmetal doping; Nonmetals; Phosphorene; Physical chemistry; Principles; Quantum physics; Substrates; Work functions
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26919

First‐principles calculations based on density functional theory (DFT‐D2 method) are adopted to systematically investigate the structure stability and sensing properties of NO and NO2 adsorbed on single nonmetals (B, C, and Si) and double nonmetals (1B1C, 1C1Si, and 1B1Si) doped blue phosphorene. The results show the chemisorption of the gas molecules absorbed on single nonmetal doped blue phosphorene with large adsorption energy, charge transfer, and small adsorption distance. Similarly, for gas molecules absorbed on double nonmetal doped blue phosphorene, while NO interaction with 1C1Si co‐doped blue phosphorene is weak. There is a strong hybridization between gas molecules and doped substrates due to the enhancing interaction, resulting in an increasing adsorption ability for gas molecules. We find that the conductivity and work function change caused by nonmetal doping is the main reason for improving the sensitivity of gas molecules, which shows more possibilities for practical gas sensor applications. Therefore, nonmetal doped blue phosphorene provides a new direction for detecting NO and NO2 in the gas sensing field. Pristine blue phosphorene is insensitive to NO and NO2 gas molecules. However, the doping of nonmetal can improve the reactivity between them. Our calculations demonstrate that nonmetal doped blue phosphorene shows strong chemical adsorption for NO and NO2 gas molecules. In addition, the enhancing interaction between gas molecules and nonmetal doped blue phosphorene can induce conductivity and work function changes. The results indicate that nonmetal doped blue phosphorene could be good candidates for detecting NO and NO2 in gas sensing field.