External uniaxial and biaxial strains modulated adsorption behaviors of volatile organic compounds on fibrous red phosphorene

Abstract

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[α]pyrene, benzene, toluene, formaldehyde, m-xylene, o-xylene, and p-xylene adsorbed fibrous red phosphorene. It is clearly enunciated that benzo[α]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[α]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[α]pyrene.