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在近几十年,由于光电信息技术的发展,紫外短波光电器件成为研究的热点。氧化锌(ZnO)是Ⅱ-Ⅵ族化合物,具有禁带宽、激子束缚能高、无毒、原料易得、成本低、抗辐射能力强等优点,被认为是新一代的光电半导体材料,具有广泛的应用前景,已成为人们近期研究的热点之一。掺杂元素是改变其固有性质、提高应用性能的有效途径。本文采用基于密度泛函理论的第一性原理,采用CASTEP模块计算了稀土元素Eu掺杂ZnO结构的能带结构、态密度以及光学性质,并与未掺杂体系进行了对比分析。
In recent decades, due to the development of optoelectronic information technology, UV shortwave optoelectronic devices have become the research hotspot. Zinc oxide (ZnO) is a group Ⅱ-Ⅵ compound, which has the advantages of forbidden band width, high exciton binding energy, non-toxic raw materials, low cost and strong radiation resistance. It is considered as a new generation of optoelectronic semiconductor materials with A wide range of applications, has become one of the recent research hot spots. Doping elements is to change its inherent properties and improve the performance of an effective way. In this paper, based on the first principle of density functional theory, CASTEP module was used to calculate the energy band structure, density of states and optical properties of the rare earth doped Eu doped ZnO structure and compared with the undoped system.