Adsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study

Amirali Abbasi ¹ ( Azarbaijan Shahid Madani University )

Submited date : 2018-11-23 Accepted date : 2019-01-01

Keywords: DFT, Total Electron Density, Band structure, AlP-codoped stanene, Adsorption,

Abstract :

Density functional theory calculations were carried out to investigate the structural and electronic properties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensing capability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considered nanosheets were examined in detail. The side oxygen atoms of the O3 molecule strongly bind to the tin atoms, and provide double contacting point between the nanosheet and O3 molecule. O3 adsorption on the Al-site of AlP-codoped structure is more favorable in energy than that on the pristine one. AlP-codoped stanene exhibits better semiconductor characteristics because of the band gap opening in the system. The total electron density plots show the charge distribution along the interacting side oxygen and tin atoms, which indicate the formation of chemical bonds between them. This formation of chemical bond was also evidenced by the projected density of states analysis. The large overlaps between the PDOS spectra of the oxygen and tin atoms exhibit the formation of chemical bonds between these atoms. The charge density difference calculations represent charge accumulation on the adsorbed O3 molecule. Our results thus suggest a theoretical basis for AlP-codoped stanene monolayer as efficient candidate for application in gas sensor devices.