Indium doped phosphorene as a potential gas sensor: a study using density functional theory. (3rd August 2020)

• Record Type: Journal Article
• Authors: Ubaid, Mohammad; Aziz, A; Pujari, Bhalchandra S
• Is Part Of: Electronic structure. Volume 2:Number 3(2020)
• Publication Date: 2020-08-03
• Subjects: phosphorene -- gas sensing -- DFT -- ectronic structure -- electrical conductivity; Electronic structure -- Periodicals; 530.411
• DOI: 10.1088/2516-1075/ab9e5a
• Languages: English
• ISSNs: 2516-1075

Abstract

Abstract: The adsorption of molecules NH3, CH4, and H2 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 NH3 and H2 O can be detected with high sensitivity. The outstanding recovery time (few μ s) is found for H2 O and NH3 on AC supercells. These findings indicate that In@P could be a promising material for gas sensing applications.