The Al۲O۳-monolayer sensitivity towards NH۳ and PH۳ molecule: A DFT Study

The recent theoretical investigation has advocated the Al۲O۳ monolayer as a stable atomic configuration. This work deals with the interaction of NH۳ and PH۳ towards this monolayer configuration. Structural and electronic investigation suggests a strong affinity of the monolayer towards the NH۳ and PH۳ molecules. PDOS analysis reveals hybridization between the molecular orbital of NH۳/PH۳ and Al۲O۳-monolayer. The electronic energy bandgap of the Al۲O۳ monolayer gets reduced by ۰.۲۶eV and ۰.۲۱eV respectively, on NH۳ and PH۳ adsorption. In the bandstructure analysis of the Al۲O۳-monolayer, the energy band dispersion got flattened after the toxic molecular gas (NH۳/PH۳) adsorption, suggesting strong sensitivity towards the toxicants. Mulliken population analysis witnessed a robust amount of charge transferred from the toxic molecules to the Al۲O۳-nanosheet. A competency in electrical conductivity and energy-band gap flattening of the NH۳/PH۳-Al۲O۳ configurations is an interesting outcome of the present work. All these findings suggest strong sensitivity of the ۲D-monolayer for NH۳/PH۳.