Optimization of Thermoelectric Performance in p-Type SnSe Crystals Through Localized Lattice Distortions and Band Convergence

被引:2
作者
Siddique, Suniya [1 ]
Abbas, Ghulam [2 ,3 ]
Yaqoob, Manzar Mushaf [4 ]
Zhao, Jian [1 ]
Chen, Ruihua [1 ]
Larsson, J. Andreas [3 ]
Cao, Yuede [5 ]
Chen, Yuexing [1 ]
Zheng, Zhuanghao [1 ]
Zhang, Dongping [1 ]
Li, Fu [1 ]
机构
[1] Shenzhen Univ, Coll Phys & Optoelect Engn, Shenzhen Key Lab Adv Thin Films & Applicat, Shenzhen 518060, Peoples R China
[2] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden
[3] Lulea Univ Technol, Dept Engn Sci & Math, Div Mat Sci, Appl Phys, SE-97187 Lulea, Sweden
[4] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
[5] Tsinghua Univ, Dept Engn Mech, Appl Mech Lab, Machano X Inst, Beijing 100084, Peoples R China
基金
瑞典研究理事会; 中国国家自然科学基金;
关键词
band convergence; cation vacancies; lattice distortion; lattice thermal conductivity; SnSe crystals; thermoelectric material; BULK THERMOELECTRICS; POLYCRYSTALLINE SNSE; FIGURE; MERIT; EFFICIENCY; TRANSPORT; ELECTRON; CHARGE; PBTE;
D O I
10.1002/advs.202411594
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Crystalline thermoelectric materials, especially SnSe crystals, have emerged as promising candidates for power generation and electronic cooling. In this study, significant enhancement in ZT is achieved through the combined effects of lattice distortions and band convergence in multiple electronic valence bands. Density functional theory (DFT) calculations demonstrate that cation vacancies together with Pb substitutional doping promote the band convergence and increase the density of states (DOS) near the Fermi surface of SnSe, leading to a notable increase in the Seebeck coefficient (S). The complex defects formed by Sn vacancies and Pb doping not only boost the Seebeck coefficient but also optimize carrier concentration (nH) and enhance electrical conductivity (sigma), resulting in a higher power factor (PF). Furthermore, the localized lattice distortions induced by these defects increase phonon scattering, significantly reducing lattice thermal conductivity (kappa lat) to as low as 0.29 W m-1 K-1at 773 K in Sn0.92Pb0.03Se. Consequently, these synergistic effects on phonon and electron transport contribute to a high ZT of 1.8. This study provides a framework for rational design of high-performance thermoelectric materials based on first-principles insights and experimental validation.
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页数:12
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