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

IF 2.8 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER
Serkan Caliskan, Samina Masood
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引用次数: 0

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.
关于吸附 NH2 的氧化锌基纳米材料自旋相关电子和光学特性的第一性原理研究
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来源期刊
Physica B-condensed Matter
Physica B-condensed Matter 物理-物理:凝聚态物理
CiteScore
4.90
自引率
7.10%
发文量
703
审稿时长
44 days
期刊介绍: Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces
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