热电材料PbTe能带带隙温度相关性的第一性原理计算

doi:10.12066/j.issn.1007-2861.2700

摘要/Abstract

摘要： 能带带隙是半导体材料重要性质之一,已有研究表明温度诱导的结构振动对材料带隙具有显著影响.采用第一性原理计算了热电材料PbTe在有限温度下的能带,考察了电声耦合重整化(electron-phonon renormalization,EPR)和自旋轨道耦合(spin-orbit coupling,SOC)效应对带隙温度依赖性的影响.研究结果表明:EPR效应导致PbTe带隙随温度升高而变化;SOC的引入使得带隙变化趋势发生反转(未考虑SOC,温度从0 K升至750 K,带隙减小88 meV;考虑SOC,带隙则增大144 meV);零点振动对带隙变化的贡献较小.因此,EPR效应和SOC效应对PbTe带隙有重要影响,不可忽略.该成果为理解PbTe带隙温度依赖性提供了理论依据,对其热电性能优化具有指导意义.

关键词: 第一性原理, 热电材料PbTe, 电声耦合重整化, 自旋轨道耦合, 温度依赖的带隙

Abstract: The band gap is one of the most fundamental properties of semiconductors. Manystudies have demonstrated that temperature-induced vibrations have a significant impact on the band gap. In this paper, the band structure of the thermoelectric compound PbTe at finite temperature is investigated using first-principles calculations, focusing on the effects of electron-phonon renormalization (EPR) and spin-orbit coupling (SOC) on the temperature-dependentband gap. The results reveal that EPR leads to temperature- dependent variations in the band gap of PbTe, while the inclusion of SOC reverses the trend of band gap change (without SOC, the band gap decreases by 88 meV as the temperature rises from 0 K to 750 K, while the band gap increases by 144 meV with SOC). Furthermore, the zero-point renormalization contributes minimally to the band gap change. Therefore, both EPR and SOC effects have a significant influence on the band gap of PbTe and must be taken into account. This paper provides theoretical insight into the temperature dependence of PbTe’s band gap and ofiers guidance for optimizing its thermoelectric performance.

Key words: first-principles, thermoelectric PbTe, electron-phonon renormalization (EPR), spin-orbit coupling (SOC), temperature-dependent band gap

中图分类号:

O471.5

甘露, 杨炯, 奚晋扬. 热电材料PbTe能带带隙温度相关性的第一性原理计算[J]. 上海大学学报(自然科学版), 2026, 32(1): 33-43.

GAN Lu, YANG Jiong, XI Jinyang. Temperature-dependent band gap of thermoelectric PbTe from first-principles calculations[J]. Journal of Shanghai University（Natural Science Edition）, 2026, 32(1): 33-43.

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