First-principles calculations of the thermoelectric properties of 2D SnSeS thermoelectric materials

被引：3

作者：

Zhu, Ben-Chao ^{[1
]}

Bao, Lei ^{[1
]}

Zeng, Lu ^{[2
]}

Fang, Wen-Yu ^{[3
]}

Liu, Chun-Jing ^{[1
]}

机构：

[1] Hubei Univ Med, Sch Publ Hlth, Shiyan 442000, Peoples R China

[2] Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400044, Peoples R China

[3] Hubei Univ Sci & Technol, Sch Math & Stat, Xianning 437100, Peoples R China

来源：

MATERIALS TODAY COMMUNICATIONS | 2025年 / 42卷

关键词：

2D SnSeS; Mobility; Thermal conductivity; ZT; THERMAL-CONDUCTIVITY; POLYCRYSTALLINE SNSE; CARRIER MOBILITY; PERFORMANCE; SILICENE;

D O I：

10.1016/j.mtcomm.2025.111593

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

One interesting 2D material of SnSeS was investigated by first principles calculations. It is found that 2D SnSeS is an indirect semiconductor with band gap of 0.86 eV. The electron and hole mobilities of SnSeS are similar to 200 cm(2)center dot V-1 center dot s(-1) and similar to 10 cm(2)center dot V-1 center dot s(-1) at room temperature, and it has low volumetric specific heat and lattice thermal conductivity, but high thermoelectric power factor. Interestingly, 2D SnSeS was shown to have ZT values of 0.93 similar to 3.07 in the range of 300 K to 700 K by deformation potential theory (DPT) and phonon scattering calculations.

引用

页数：9

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