Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

Using first principles based on density functional theory (DFT), the CO, NH3, NO, and NO2 gas adsorbed intrinsic Graphite-like ZnO (g−ZnO) vacancy-deficient g−ZnO were systematically studied. For g−ZnO, adsorption energy of defective systems increased significantly due to introduction Zn vacancy (VZn). Especially, for Zn-vacancy (VZn/g−ZnO) 1.366 eV, 2.540 eV 2.532 respectively. In addition, with vacancies, height gases VZn/g−ZnO system is reduced, especially NH3 reduced 0.686 Å. It worth mentioning that O-vacancy (VO) enhances charge transfer between NO or VO/g−ZnO. This suggest more suitable detecting gas. interesting note gives rise magnetic moments 1 μB 0.858 VZn induced 1.996 change VZn/g−ZnO. The causes exhibit metallic properties, while molecules also show properties. display semi-metallic These results facilitate enrichment defect detection means design devices.