Ge1-x-ySixSny合金能带结构和光学性质的理论研究

摘要/Abstract

摘要： SiGeSn合金材料具有高的载流子迁移率和较长的载流子寿命,能够与互补金属氧化物半导体(CMOS)兼容,并具有独特的光学性质和较高的热力学稳定性,是一类在光电子领域极具应用潜力的半导体材料。本文构建了总原子个数为144,Si、Sn原子个数比接近3.7:1的八种模型,采用密度泛函理论下的广义梯度近似GGA+U方法计算了电子结构及光学性质。结果表明,Si、Sn浓度较高的GeSiSn合金的结合能相对较高,稳定性相对较好。随着Si、Sn浓度的增加,GeSiSn合金的带隙减小,介电函数虚部峰向低能方向移动,静态介电常数减小,吸收光谱在可见光和近红外区域内发生变化,反射率在紫外波段范围内提高,折射率降低,消光系数向紫外区域移动,光电导率向紫外区域延伸。该结果为GeSiSn合金材料在光电材料和器件方面的应用提供了一定参考。

关键词: SiGeSn, 能带结构, 光学性质, 第一性原理, GGA+U

Abstract: SiGeSn alloys have high carrier mobility and long carrier lifetime, are compatible with complementary metal oxide semiconductors (CMOS), and possess unique optical properties and high thermodynamic stability. They are a type of semiconductor material with great potential for application in the field of optoelectronics. In this paper, eight models were constructed with a total atom count of 144, and Si/Sn atom ratios close to 3.7:1. Their electronic structures and optical properties were calculated by the generalized gradient approximation (GGA+U) method within density functional theory. The results indicate that GeSiSn alloys with higher concentrations of Si and Sn have relatively higher binding energies and better stability. As the concentration of Si and Sn increases, the bandgap of GeSiSn materials gradually decreases. The imaginary part of the dielectric function peak shifts towards lower energy, the static dielectric constant decreases; changes occur in the absorption spectrum peaks within the visible and near-infrared regions; reflectivity increases in the ultraviolet and above wavelength range, refractive index decreases, extinction coefficient shifts towards the ultraviolet region, and photoconductivity extends towards the ultraviolet region. By adjusting the concentration while keeping the Si/Sn atom ratio fixed, suitable optical properties can be obtained. These results provide a reference for the application of GeSiSn alloy materials in optoelectronic materials and devices.

Key words: SiGeSn, energy band structure, optical property, first-principles, GGA+U

中图分类号:

O471

顾永顺, 温淑敏. Ge_1-x-ySi_xSn_y合金能带结构和光学性质的理论研究[J]. 人工晶体学报, 2024, 53(12): 2131-2140.

GU Yongshun, WEN Shumin. Theoretical Study of Energy Band Structure and Optical Properties of Ge_1-x-ySi_xSn_y Alloys[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(12): 2131-2140.

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