First-principles study of pristine and metal decorated blue phosphorene for sensing toxic H2S, SO2 and NO2 molecules

• Published in: Applied physics. A, Materials science & processing Vol. 127; no. 2
• 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: Berlin/Heidelberg Springer Berlin Heidelberg 01.02.2021; Springer Nature B.V
• Subjects: Adsorption; Aluminum; Applied physics; Characterization and Evaluation of Materials; Charge transfer; Chemisorption; Condensed Matter Physics; Decoration; Density functional theory; First principles; Hydrogen sulfide; Machines; Manufacturing; Materials science; Mathematical analysis; Nanotechnology; Nickel; Nitrogen dioxide; Optical and Electronic Materials; Phosphorene; Physics; Physics and Astronomy; Processes; Recovery time; Surfaces and Interfaces; Thin Films; Metal decorating; Gas sensing; DFT-D2; Adsorption; Blue phosphorene
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-020-04249-z

First-principles calculations based on density functional theory (DFT-D2 method) are employed to systematically investigate the adsorption behaviors of toxic gas molecules (H 2 S, SO 2 and NO 2 ) on pristine and metal (Li, Al, Ni and Pt) decorated blue phosphorene. The results for small adsorption energy, charge transfer and large adsorption distance reveal that the adsorption of H 2 S, SO 2 and NO 2 on pristine blue phosphorene is physisorption. It has been proved that the adsorption ability of pristine blue phosphorene to gas molecules can be improved by metal decorating, except for H 2 S adsorbed on Al decorated blue phosphorene. Our calculations show that the gas molecules absorbed on metal decorated blue phosphorene belong to chemisorption with relatively large adsorption energies and charge transfer, while the H 2 S adsorbed on Li and Al decorated blue phosphorene are still physisorption. Meanwhile, the significant conductivity changes of these systems mean the sensitivity of gas molecules improved. From the calculated recovery time, we find that gas molecules desorption from metal decorated blue phosphorene is possible. Therefore, these results indicate that metal decorated blue phosphorene could be ideal candidate for better adsorption or detection toxic H 2 S, SO 2 and NO 2 molecules.