CAJ | 학술논문

应用第一性原理、电子密度泛函理论作为研究的理论基础，通过计算来研究Ni掺杂ZnO晶体的几何结构、电子内部结构和光学性质。由结构图、能带图、光吸收曲线相互分析其几何结构、电子内部结构和光学性质的形成原因。对图形进行分析，结果表明Ni掺杂使ZnO的价带上移，禁带宽度小于纯ZnO，其光吸收曲线发生红移，提高了ZnO对可见光的利用率，这一结果可为进一步研究Ni掺杂ZnO实验奠定基础。
응용제일성원리、전자밀도범함이론작위연구적이론기출，통과계산래연구Ni참잡ZnO정체적궤하결구、전자내부결구화광학성질。유결구도、능대도、광흡수곡선상호분석기궤하결구、전자내부결구화광학성질적형성원인。대도형진행분석，결과표명Ni참잡사ZnO적개대상이，금대관도소우순ZnO，기광흡수곡선발생홍이，제고료ZnO대가견광적이용솔，저일결과가위진일보연구Ni참잡ZnO실험전정기출。
The first-principle and electronic density functional theory is applied as the theoretical basis for the studies on crystal geometric struc-ture, internal electronic structure and optical properties of Ni doped ZnO by calculation. The forming reasons of geometric structure, internal electronic structure and optical properties were mutually analyzed by the structure chart, energy band diagram and optical absorption curve. The analysis of graphs showed that the Ni doping made the valence band of ZnO move up, the forbidden band width be less than the pure ZnO and the red shift of light absorption curve occur, and it improved the utilization rate of visible light for ZnO. The results could be a basis for the further study on Ni doped ZnO experiment.