TY - JOUR ID - 702114 TI - The Al2O3-monolayer sensitivity towards NH3 and PH3 molecule: A DFT Study JO - Journal of Water and Environmental Nanotechnology JA - JWENT LA - en SN - 2476-7204 AU - Hasan, Syed Reyaz AU - Abbas, Zaheer AU - Khan, Md. Shahzad AD - Department of Physics, D. A. V. P. G. College, Siwan, India AD - Department of Science and Humanities, Government Engineering College, Jehanabad, Bihar, India AD - Department of Physics, Z. A. Islamia P. G. College, Siwan, Bihar, India Y1 - 2023 PY - 2023 VL - 8 IS - 1 SP - 34 EP - 40 KW - DFT KW - Bandstructure KW - Density of state KW - Mulliken Population Analysis DO - 10.22090/jwent.2023.08.004 N2 - 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. UR - https://www.jwent.net/article_702114.html L1 - https://www.jwent.net/article_702114_f2ece99940bc6b09334a5e6c489a782b.pdf ER -