Journal
APPLIED SURFACE SCIENCE
Volume 536, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2020.147759
Keywords
Phosphorene; Gas sensing; External biaxial strain; Density functional theory
Categories
Funding
- National Natural Science Foundation of China [51572190, 11247224]
- Project of Guangdong Baiyun University [2017BYKY29]
- 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]
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The research found that green phosphorene exhibits high selectivity towards nitrogen oxides, and the interactions between target adsorbates and green phosphorene are enhanced under compressive mechanical strain. The electronic structures of nitrogen oxides adsorbed systems can be effectively modulated under applied biaxial strain, while tensile strain significantly facilitates gas desorption.
The development of sensors for inorganic environmental pollutants is crucial for global public health and environmental ecology. Herein, we highlight the tunable sensing performance of harmful carbon oxides and nitrogen oxides on green phosphorene nanosheet induced by applied external biaxial using van der Waals corrected spin-polarized density functional calculations. The results reveal that the charge transfer and electronic structures are effectively changed only after nitrogen oxides exposure, suggesting the high selectivity of green phosphorene towards nitrogen oxides rather than carbon oxides, exhibiting promising targeting selectivity. Moreover, we find that the interactions between target adsorbates and green phosphorene would be further enhanced upon compressive biaxial mechanical strain. The electronic structures of the nitrogen oxides adsorbed systems would be effectively modulated under applying biaxial strain. Additionally, the calculated recovery time indicates that applied tensile strain remarkably facilities the desorption of the considered gas. Our main findings would provide a new avenue to tune the sensing performance of green phosphorene nanosheet and demonstrate the potential application prospect for green phosphorene nanosheet as a reversible sensor for nitrogen oxides detection.
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