【摘要】 基于密度泛函理论的第一性原理平面波超软赝势方法,建立了本征SnO₂、SnO₂∶In、SnO₂∶Ga和SnO₂∶（In,Ga）超晶胞模型并进行了几何结构优化,对其能带结构、态密度、电荷密度及光学性质进行了模拟计算.结果显示,与SnO₂∶In和SnO₂∶Ga相比,SnO₂∶（In,Ga）的晶格常数更接近于本征SnO₂,可有效降低SnO₂材料掺杂体系的晶格畸变.SnO₂中In、Ga的掺入能够增大材料的带隙值,且能带结构向高能方向移动,材料呈现典型的p型半导体特性.SnO₂∶（In,Ga）中,In与Ga掺杂原子和O原子的电子云呈现出共价键特性.光学性能表明,SnO₂∶（In,Ga）晶体中,光子能量在0².45 e V和大于6.27 e V的范围内表现出良好的介电性能,在微型微电子传感器机械系统器件和高密度信息存储等方面具有良好的应用前景.SnO₂∶（In,Ga）在可见光范围内具有10⁵cm^-1数量级的吸收系数,能够强烈地吸收光能,在光电器件的吸收材料中具有潜在的应用前景.更多还原

【Abstract】 Based on the ultra-soft pseudopotential approach of the plane-wave density functional theory,the supercell of pure SnO₂,SnO₂∶ In,SnO₂∶ Ga and SnO₂∶（ In,Ga） model was established,its geometry structure was optimized,and the band structures,density of states,charge density and optical properties were obtained.The results show that the lattice constant of SnO₂∶（ In,Ga） is more close to the pure SnO₂,comparing with the SnO₂∶ In and SnO₂∶ Ga,which can effectively reduce the lattice distortion of doped SnO₂. The band gap value increases and the band structure moves toward the high energy direction for the doped SnO₂,presenting p-type features. For the co-doped SnO₂∶（ In,Ga）,the electron clouds of the In（ Ga） and O atoms show the characteristics of covalent bond. For the SnO₂∶（ In,Ga）,when the photon energy about 0 2.45 e V and greater than 6.27 e V,the crystal performance shows pretty dielectric character,which has a good application prospect in tiny microelectronic sensor mechanical system device and high density information storage. SnO₂∶（ In,Ga） will be widely used in the photoelectric device for its strongly absorption capacity of light energy,the absorption coefficient reached to 10⁵cm^-1.更多还原