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Electroconductive properties in doped spinel oxides

机译：掺杂尖晶石氧化物的导电性能

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摘要

The application of spinel oxides as transparent conducting oxides (TCOs) in optoelectronic devices as a substitute for ZnO is attracting attention in the recent years. Despite attractive photo-luminescence properties of zinc aluminate and zinc gallate, relatively little work has been done to interpret the optical response of spinel oxides on the basis of energy band structures. We present the electronic properties of ZnX_2O_4 (X = Al, Ga, In) calculated by the full potential linearized augmented plane wave method. Optical properties such as absorption coefficient and reflectivity are calculated and interpreted in terms of energy bands and density of states. Enhancement in optical properties was studied for Li and Mn ions doped in the ZnGa_2O_4 matrix. The main features in the experimentally observed photoluminescence spectra for doped and undoped ZnGa_2O_4 have been verified through the optical parameters.The transparence of spinel oxides to UV radiations is also clearly illustrated in the reflectivity vs. energy curves. At very small wavelengths the oxides may be used as reflective coating materials. Transport properties of the zinc spinel oxides have been investigated for the first time, and are found to have high See-beck coefficients, high electrical conductivity and low thermal conductivity, with high value of figure of merit ZT ～ 0.8. The study of vibrational and thermodynamic properties by the projector augmented wave method confirms the dynamic stability of the doped and undoped spinel oxides. Zinc spinel oxides are found to be p-type semiconductors with an optimum value of band gap ～2-3 eV and appear to meet the conditions of low resistivity and high transparency (＞80%) for state-of-art TCOs.
机译：近年来，尖晶石氧化物作为光电导体中的透明导电氧化物（TCO）替代ZnO的应用引起了人们的关注。尽管铝酸锌和没食子酸锌具有吸引人的光致发光特性，但基于能带结构解释尖晶石氧化物的光学响应所做的工作相对较少。我们介绍了通过全电位线性化增强平面波方法计算得到的ZnX_2O_4（X = Al，Ga，In）的电子性质。根据能带和状态密度来计算和解释诸如吸收系数和反射率的光学特性。研究了ZnGa_2O_4基体中掺杂的Li和Mn离子的光学性质的增强。通过光学参数验证了掺杂和未掺杂ZnGa_2O_4的实验观察到的光致发光光谱的主要特征。在反射率-能量曲线中也清楚地说明了尖晶石氧化物对UV辐射的透明度。在非常小的波长下，氧化物可用作反射涂层材料。首次研究了锌尖晶石氧化物的传输性质，发现其具有高的塞贝克系数，高的电导率和低的热导率，品质因数ZT〜0.8较高。通过投影仪增强波方法对振动和热力学性质的研究证实了掺杂和未掺杂的尖晶石氧化物的动态稳定性。锌尖晶石氧化物被认为是p型半导体，其带隙的最佳值约为2-3 eV，并且似乎满足了最新TCO的低电阻率和高透明度（＞ 80％）的条件。

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