The Al2O3-monolayer sensitivity towards NH3 and PH3 molecule: A DFT Study

[摘要] The recent theoretical investigation has advocated the Al2O3 monolayer as a stable atomic configuration. This work deals with the interaction of NH3 and PH3 towards this monolayer configuration. Structural and electronic investigation suggests a strong affinity of the monolayer towards the NH3 and PH3 molecules. PDOS analysis reveals hybridization between the molecular orbital of NH3/PH3 and Al2O3-monolayer. The electronic energy bandgap of the Al2O3 monolayer gets reduced by 0.26eV and 0.21eV respectively, on NH3 and PH3 adsorption. In the bandstructure analysis of the Al2O3-monolayer, the energy band dispersion got flattened after the toxic molecular gas (NH3/PH3) adsorption, suggesting strong sensitivity towards the toxicants. Mulliken population analysis witnessed a robust amount of charge transferred from the toxic molecules to the Al2O3-nanosheet. A competency in electrical conductivity and energy-band gap flattening of the NH3/PH3-Al2O3 configurations is an interesting outcome of the present work. All these findings suggest strong sensitivity of the 2D-monolayer for NH3/PH3.

[学科分类] 数学（综合）

[关键词] DFT;Bandstructure;Density of state;Mulliken Population Analysis