高压下4H-SiC结构、电子和光学性质的理论研究

摘要/Abstract

摘要： 本文采用基于密度泛函理论(DFT)的第一性原理计算方法对高压下4H-SiC的晶体结构、电子特性及光学性能进行了研究。通过分析不同压力条件下4H-SiC的相对体积、Si—C键长及结构能量的变化,发现该结构在70 GPa以内的压力范围内未发生结构相变;大于70 GPa的压力时,具有金属相的RS结构在能量上更具有稳定性。进一步的研究表明,随着压力的不断增加,4H-SiC作为半导体的带隙值呈现增大趋势。同时,其光学性能,包括吸收特性、介电函数和折射率等,均发生了显著变化,揭示了压力在调节4H-SiC电子与光学性质方面具有巨大潜力。本文的研究不仅证实了4H-SiC在高压极端条件下仍具备优异的物理性能和应用潜力,还为其在高压光电材料领域的应用提供了新的理论依据。

关键词: 高压, 4H-SiC, 晶体结构, 电子性质, 光学性质, 第一性原理计算

Abstract: The crystal structure, electronic properties, and optical properties of 4H-SiC were investigated using first-principles calculations based on density functional theory (DFT) under high pressure. By analyzing the variations in relative volume, Si—C bond length, and structural energy of 4H-SiC across different pressures, it is found that the structure remains stable without any phase transitions up to 70 GPa. Beyond 70 GPa, the RS structure with metallic characteristics becomes energetically more favorable. Interestingly, as pressure increases, the semiconductor bandgap of 4H-SiC shows an unexpected widening trend. Concurrently, significant changes occur in its optical properties, including absorption characteristics, dielectric function, and refractive index, highlighting the potential of pressure to finely tune the electronic and optical properties of 4H-SiC. This study not only confirms the remarkable physical properties and application potential of 4H-SiC under extreme high pressure, but also provides a theoretical foundation for its use in high-pressure optoelectronic devices.

Key words: high pressure, 4H-SiC, crystal structure, electronic property, optical property, first-principles calculation

中图分类号:

张盼, 庞国旺, 尹伟, 马亚斌, 张钧洲, 杨慧慧, 秦彦军. 高压下4H-SiC结构、电子和光学性质的理论研究[J]. 人工晶体学报, 2024, 53(12): 2104-2112.

ZHANG Pan, PANG Guowang, YIN Wei, MA Yabin, ZHANG Junzhou, YANG Huihui, QIN Yanjun. Theoretical Study of the Structure, Electronic and Optical Properties of 4H-SiC under High Pressure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(12): 2104-2112.

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