Journal
APPLIED SURFACE SCIENCE
Volume 553, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2021.149460
Keywords
Phosphorene; Volatile organic compounds; Sensor; Strain; DFT
Categories
Funding
- National Natural Science Foundation of China [51572190, 11247224]
- Opening Project of Guangdong Province Key Laboratory of Computational Science at the Sun Yat-sen University [2018015]
- High-Level Talent Start-Up Research Project of Foshan University [Gg040934]
- Project of Guangdong Baiyun University [2017BYKY29]
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The sensing properties of novel monolayered fibrous red phosphorene nanosheet towards toxic volatile organic compounds were investigated using first-principles strategy. It was found that applying external strain is an effective strategy to modulate the sensing performance of fibrous red phosphorene towards benzo[?]pyrene.
For the very first time, we investigate the sensing properties of novel monolayered fibrous red phosphorene nanosheet towards toxic volatile organic compounds using first-principles strategy. Initially, the geometric and electronic features of fibrous red phosphorene are studied. The adsorption energy, charge transfer, density of states, band structure and work function are estimated for the toxic organic vapors, benzo[?]pyrene, benzene, toluene, formaldehyde, m-xylene, o-xylene, and p-xylene adsorbed fibrous red phosphorene. It is clearly enunciated that benzo[?]pyrene chemisorbed on the surface of fibrous red phosphorene, while the other molecules physisorbed to the phosphorene. Furthermore, to understand the effect of external strain, the variations of surface assimilating attributes of benzo[?]pyrene adsorbed fibrous red phosphorene with applied uniaxial and biaxial strains are scrutinized, respectively. The results support that applying external strain is an effective strategy to modulate the sensing performance of fibrous red phosphorene towards benzo[?]pyrene.
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