热电效应
材料科学
热电材料
半导体
凝聚态物理
功勋
热导率
兴奋剂
三元运算
热传导
塞贝克系数
电子迁移率
光电子学
热力学
复合材料
物理
计算机科学
程序设计语言
作者
Lingyun Ye,Lin‐Heng Wei,Yuhang Li,Mengyan Ge,Xiaobo Shi,Hanxing Zhang
摘要
The layered ternary CuSbSe2 semiconductor with ultralow thermal conductivity is particularly suitable for thermoelectric applications. Nevertheless, its poor electrical conductivity greatly lowers the dimensionless figure of merit ZT and accordingly limits its thermoelectric applications. Here, we use first-principles calculations combined with semi-classical Boltzmann transport theory to evaluate the thermoelectric properties of MO-intercalated (M = Mg, Ca, Sr, and Ba) CuSbSe2. Compared with CuSbSe2, MO-intercalated CuSbSe2 semiconductors, as a new class of semiconductors, host distorted lattices with low symmetry monoclinic structures. Such a structure feature provides desired channels for electron transport between adjacent layers and accordingly enhances electrical transport properties. Meanwhile, the MO intercalation effectively softens phonons and gives rise to an ultralow lattice thermal conductivity in MOCuSbSe2. These synergistically yield a high figure of merit ZT of ∼4.17 for MgO-intercalated CuSbSe2 at 200 K with electron doping being n = 1018 cm-3. Our study provides an effective route to improve the thermoelectric performance of layered CuSbSe2 by designing new multicomponent thermoelectric compounds with alternatively stacked [CuSbSe2] (electronic conduction units) and [MO] (electronic insulation units) layers. The approach can be extended to similar chalcostibite compounds for screening and designing thermoelectric materials.
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