A first principles study on spin dependent electronic and optical characteristics of NH2 adsorbed zinc oxide-based nanomaterials

Abstract

Spin-dependent electronic structure and optical properties of various ZnO nanomaterials are analyzed through first-principles calculations within the framework of Density Functional Theory (DFT). A comparative study is conducted on different ZnO nanomaterials upon the adsorption of an NH₂ molecule, as a component of bacterial protein, to identify the optimal ZnO structure for achieving the desired level of bacterial inhibition. This study elucidates the effects of NH₂ adsorption on the electronic and optical characteristics of ZnO-based systems with varying morphologies. A significant finding is that the bandgap reduction induced by NH₂ adsorption markedly influences the antibacterial capability of these nanostructures. Additionally, the potential mechanisms by which NH₂ may be released in the presence of bacteria under different conditions are discussed.