CuAlO2电子结构的第一性原理研究
First-Principles to Study the Electronic Structure of CuAlO2 Materials
DOI: 10.12677/MS.2019.95057, PDF,    科研立项经费支持
作者: 李洪江, 樊有准, 陈东学, 张 帅, 孙 涛, 庞 浩, 梁 志, 刘 翔：昆明理工大学材料科学与工程学院，云南 昆明
关键词: 第一性原理；CuAlO2；密度泛函；能带；态密度；First Principles； CuAlO2； Density Functional Theory； Energy Band； Density of State
摘要: 铜铁矿结构CuAlO2材料是重要的p型透明导电半导体材料之一。基于密度泛函理论的第一性原理计算，对CuAlO2材料的晶体结构、能带结构和态密度以及光学性质和热力学性质进行研究，为CuAlO2材料的本征结构、内部机制和物理参量的相互作用规律提供理论基础。同时比较了GGA(PBE)和LDA(CA-PZ)两种交换关联泛函算法对模拟计算结果的影响。通过GGA(PBE)计算得到CuAlO2的间接带隙值Egi = 1.638 eV，直接带隙值Egd = 3.635 eV，与实验数值吻合较好。另外，还获得了CuAlO2的吸收谱和反射谱以及自由能、焓、熵、比热容等。
Abstract: CuAlO2 materials with delafossite structure are one of the important p-type transparent conductive semiconductor materials. The crystal structure, energy band structure and state density, as well as optical and thermodynamic properties of CuAlO2 were investigated by First-principles method of Density Functional Theory. The effects of GGA(PBE) and LDA(CA-PZ) exchange-correlation functional algorithms in simulation calculation results are also compared. The indirect band gap value Egi = 1.638 eV and direct band gap value Egd = 3.635 eV of CuAlO2 were calculated by GGA (PBE). It is in good agreement with the experimental values. Furthermore, the absorption spectrum, reflection spectrum, free energy, enthalpy, entropy and specific heat capacity of CuAlO2 were obtained.
文章引用：李洪江, 樊有准, 陈东学, 张帅, 孙涛, 庞浩, 梁志, 刘翔. CuAlO2电子结构的第一性原理研究[J]. 材料科学, 2019, 9(5): 447-457. https://doi.org/10.12677/MS.2019.95057

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