CuAlO₂电子结构的第一性原理研究

First-Principles to Study the Electronic Structure of CuAlO₂ Materials

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。

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.