BxGa1-xAs合金电子结构与光学性质的第一性原理计算

计算物理 ›› 2016, Vol. 33 ›› Issue (2): 221-228.

B_xGa_1-xAs合金电子结构与光学性质的第一性原理计算

闫映策¹, 王彦龙², 马会芳¹

1. 太原师范学院物理系, 太原 030031;
2. 山西大学, 太原 030006

收稿日期:2015-01-20 修回日期:2015-07-19 出版日期:2016-03-25 发布日期:2016-03-25
作者简介:YAN Yingce (1983-),male,PhD,lecturer,major in semiconductor optoelectronic materials,E-mail:yanyingce@163.com
基金资助:
Supported by National Natural Science Foundation of China （11447162）

First-Principles Study of Electronic and Optical Properties of B_xGa_1-xAs Alloy

YAN Yingce¹, WANG Yanlong², MA Huifang¹

1. Department of Physics, Taiyuan Normal University, Taiyuan 030031, China;
2. Shanxi University, Taiyuan 030006, China

Received:2015-01-20 Revised:2015-07-19 Online:2016-03-25 Published:2016-03-25
Supported by:
Supported by National Natural Science Foundation of China (11447162)

摘要/Abstract

摘要： 基于密度泛函理论的第一性原理和特殊准随机近似方法，建立64原子的超胞并且对结构进行几何优化.计算和讨论具有闪锌矿结构的三元合金B_xGa_1-xAs的结构参数、电子结构和光学性质.结果表明：B_xGa_1-xAs的晶格常数与使用Vegard定理计算得到的值有微弱的偏离，键长存在明显的弛豫；计算得到的合金带隙弯曲参数变化较小（2.57 eV-5.01 eV）而且对组分变化的依赖很弱；最后分析硼的并入对GaAs光学参数包括介电函数、反射率、折射率、吸收系数和能量耗散函数的影响.

关键词: 硼, 第一性原理, 电子结构, 光学性质

Abstract: First-principles calculations based on density functional theory are performed for zinc-blende B_xGa_1-xAs alloy with a special quasirandom structure (SQS) approach in a 64-atom supercell. Structural,electronic and optical properties of B_xGa_1-xAs alloy are comprehensively investigated under optimized geometry structures. It was found that calculated lattice constant slightly deviated from Vegard's law and significant bond length relaxation is shown. Calculated bowing parameters of energy gap are small (2.57 eV-5.01 eV) and are weakly composition-dependent. Finally,effects of boron composition on optical parameters including dielectric function, reflectivity,refractive index,absorption coefficient and energy loss function are analyzed in detail.

Key words: boron, first-principles, electronic structure, optical property

中图分类号:

闫映策, 王彦龙, 马会芳. B_xGa_1-xAs合金电子结构与光学性质的第一性原理计算[J]. 计算物理, 2016, 33(2): 221-228.

YAN Yingce, WANG Yanlong, MA Huifang. First-Principles Study of Electronic and Optical Properties of B_xGa_1-xAs Alloy[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(2): 221-228.

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