Indium doped phosphorene as a potential gas sensor: a study using density functional theory

Abstract

The adsorption of molecules NH 3 , CH 4 , and H 2 O are studied on pristine and indium doped phosphorene (In@P). For adsorption, armchair (AC), zigzag, and isotropic/square supercells are used. We have calculated structural, adsorption energies and electronic properties using the first-principles method. The most stable configurations for adsorption on doped phosphorene are determined, and the adsorption sites, energies, binding distances, electronic structure, and charge transfers are calculated. The adsorption energies of adsorbate molecules on In@P are significantly improved compared to undoped phosphorene. The electrical conductivity is calculated using the Boltzmann transport equation. It is found that all three molecules are physisorbed on In@P, and NH 3 and H 2 O can be detected with high sensitivity. The outstanding recovery time (few μs) is found for H 2 O and NH 3 on AC supercells. These findings indicate that In@P could be a promising material for gas sensing applications.

He adsorption and sensing properties of graphene nanoflakes doped with Mo and Nb

“…The existed standard analytical techniques such as GC/Mass and optical spectroscopies which can be utilized to detect these gases are expensive and time-consuming [4][5][6]. Thus, in the recent years, the development of the novel and efficient gas sensors is a topic of major concern for both experimental and theoretical studies communities [7][8][9][10][11][12].…”