不同Yb掺杂浓度的ZnO的电子结构与光学特性

本文基于密度泛函理论(DFT)框架下的第一性原理计算方法，研究了不同Yb浓度掺杂ZnO体系的电子结构和光学性质.计算得到的结果证明，Yb掺杂ZnO后会造成电子结构和光学性质的明显改变.增加掺杂浓度使能带带隙逐渐变窄，其费米能级向上移动到导带，表现出n型半导体的特性；在Yb-4f态导带附近的带隙中产生了新的缺陷，同时观察到更好的吸收系数和折射率.因此，Yb掺杂ZnO对其电子性质和光学结构有很大的影响，为进一步深入了解掺杂ZnO性质的影响提供理论基础.

First-principles study for the effect of Yb doping concentration on the electronic structures and optical properties of ZnO

Abstract: In this paper, based on the first-principles calculation method under the framework of density functional theory (DFT), the electronic structure and optical properties of ZnO systems doped with different Yb concentrations are studied.The calculated results prove that Yb doping of ZnO can cause significant changes in electronic structure and optical properties. Increasing the doping concentration gradually narrows the energy band gap, and its Fermi level moves up to the conduction band, showing the characteristics of an n-type semiconductor:new defects are created in the band gap near the conduction band of the Yb-4f state, while better absorption coefficient and refractive index are observed.Therefore, Yb-doped ZnO has a great influence on its electronic properties and optical structure, which provides a theoretical basis for further understanding the influence of doped ZnO properties. Key words: first principles; ZnO; band gap; electronic structure; optical properties