Applied biaxial strain induced tunable sensing performance of green phosphorene monolayer towards small molecules: A DFT study

Highlights: • Green phosphorene shows weak binding towards carbon oxide. • Green phosphorene has high selectivity and sensitivity towards nitrogen oxides. • Significant changes in electronic properties guarantee efficient sensing of nitrogen oxides. • External biaxial strain modulates the gas-sensing capacity of green phosphorene. 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.