Mo掺杂In2O3电子结构和光学性质的第一性原理计算
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摘要：
运用基于密度泛函理论(Density Functional Theory,DFT)第一性原理计算方法,研究了Mo掺杂In2O3半导体的电子结构和光学性质.研究结果表明:Mo属于n型掺杂,引入的杂质能级使掺杂体系的有效禁带宽度变窄,掺杂体系载流子浓度的提高有效地改善了In2O3半导体的导电性;Mo O(Mo替代O缺陷)引入的杂质能级可以作为电子从价带向导带跃迁的桥梁,使得掺杂体系光学吸收谱的吸收边发生了明显的红移,有效提升了In2O3半导体材料在可见光区、红外光区和远红外光区对光子的吸收幅度,从掺杂体系的反射系数也可以得到同样的结论;Mo掺杂引入的杂质能级可以有效提升In2O3半导体材料的介电性能,这有利于光生电子-空穴对的产生和分离,从而提高了In2O3半导体材料对光子的吸收和转化效率.总之,Mo的掺杂可有效改善In2O3半导体光学性能,进一步拓展了In2O3在红外光光电子器件领域的应用.
The electronic structures and optical properties of Mo doped In2O3are studied by the LDA+U method of the first-principles calculation.The results indicate that the n-type defects of Mo substituted In(Mo In)and Mo substituted O(Mo O)can introduce impurity levels in systems.The band-gap of Mo doped In2O3systems is reduced because of the introduced impurity levels.The conductivity of In2O3system is effectively improved by the high carrier concentration.The impurity energy levels introduced by Mo can be served as a bridge for electron transition from valence band to conduction band.The absorption edge of the optical absorption spectrum of the doped system is red shift obviously,and the absorption ability of the doped system to photons in the visible,infrared and far-infrared regions is significantly improved thereby.The same conclusion can be obtained from the reflection coefficient of the doped system.The substitution defects introduced by Mo can improve the dielectric properties of In2O3,which is conducive to the generation and separation of photo generated electron-hole pairs,and improve the photon absorption and conversion efficiency of In2O3.Mo doped systems can improve the optical properties of In2O3,and our results will extend the applications of In2O3in the field of infrared optoelectronic devices.
作者：
杨卫霞 林雪玲 张贺翔 潘凤春 安媛新
Yang Weixia;Lin Xueling;Zhang Hexiang;Pan Fengchun;An Yuanxin(School of Physics and Electronic-Electrical Engineering,Ningxia University,Yinchuan 750021,China)
机构地区：
宁夏大学物理与电子电气工程学院
出处：
《betway官方app 学报：自然科学版》 CAS 北大核心 2021年第4期47-52,共6页
基金：
国家自然科学基金(11764032)。
关键词：
In2O3 MO 电子结构 光学性质 第一性原理计算
In2O3 Mo electronic structure optical property the first-principle calculation
分类号：
O433 [机械工程—光学工程]
