In、Ga掺杂SnO2的第一性原理研究  

First-Principles Investigations of SnO_2 with In and Ga Doped

作　　者：姜如青[1] 欧阳剑[1] 杨辉[1] 郑树文[1] 赵灵智[1] 宿世臣[1] 

机构地区：[1]华南师范大学光电子材料与技术研究所,广东省微纳光子功能材料与器件重点实验室,广东省低碳与新能源材料工程技术研究中心,广州510631

出　　处：《华南师范大学学报（自然科学版）》2017年第3期1-6,共6页Journal of South China Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(11204090,61574063);广东省高等学校科技创新项目(2013KJCX0050);广东省科技计划项目(2013B040402009,2014B040404067,2014A040401005,2015A040404043,2015A090905003,2016A040403109,2016A040403106,2016A050502054,2016A050503019);广州市科技计划项目(201508030033);广州市越秀区产学研项目(2013-CY-007);深圳市龙华新区科技创新资金项目(20150529A0900008)

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SnO_2、SnO_2∶In、SnO_2∶Ga和SnO_2∶(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SnO_2∶In和SnO_2∶Ga相比,SnO_2∶(In,Ga)的晶格常数更接近于本征SnO_2,可有效降低SnO_2材料掺杂体系的晶格畸变.SnO_2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.SnO_2∶(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,SnO_2∶(In,Ga)晶体中,光子能量在0~2.45 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.SnO_2∶(In,Ga)在可见光范围内具有10~5cm^(-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.Based on the ultra-soft pseudopotential approach of the plane-wave based upon 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 nO2：Ga, which can effectively reduce the lattice distortion of doped SnO2. The bandgap value increase and the band structure move 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 have shown the characteristics of covalent bond. For the SnO2：（In, Ga）, when the photon energy about 0~2.45eV and greater than 6.27eV, 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 105 cm^-1.

关 键 词：SnO2∶(In Ga) 共掺杂 第一性原理 电子结构 光学性质 

分 类 号：O482.7[理学—固体物理]