In2O3电子结构与光学性质的第一性原理计算

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 计算了In2O3电子结构和光学线性响应函数, 系统研究了In2O3电子结构与光学性质的内在关系. 利用计算的能带结构和态密度分析了带间跃迁占主导地位的In2O3材料的能量损失函数、介电函数、反射图谱, 根据电荷密度差分图分析了In2O3材料的化学和电学特性. 研究结果表明In2O3光学透过率在可见光范围内高达85%, 可作为优异的透明导电薄膜材料. 同时, 计算结果为我们制备基于In2O3透明导电材料的设计与大规模应用提供了理论依据, 也为监测和控制这一类透明导电材料的生长过程提供了可能性.

The First-Principle Calculation of Electronic Structure and Optical Properties of In2O3

The electronic structures and the optical response functions of In2O3 are were calculated by using a first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory(DFT), and the relationships between the electronic structures and optical properties are were investigated. The dielectric functions, reflectance spectra, energy-loss function Im dominated by electron inter-band transitions are were analyzed in terms of the precisely calculated band structure and density of state. The properties of chemistry and physics are were studied by the difference charge density. The calculated results indicate that the optical transmittance of In2O3 is higher than 85% in the visible region, and can prepare transparent conductive Ooxide thin films can be prepared. Furthermore, the calculated conclusions offer theory theoretical data for the design and application of optoelectronics materials of In2O3, and also enable more precise monitoring and controlling during the growth of In2O3 materials as to be possible.