Thermoelectric properties of M2AgAlBr6 (M = K, Rb, Cs) double perovskites: A first principles study

被引：4
|
作者：
de Souza, G. B. G. [1 ]
Nascimento, V. B. [1 ,2 ]
de Paiva, R. [3 ]
Rappe, A. M. [2 ]
机构：
[1] Univ Fed Minas Gerais UFMG, Dept Fis, Ave Pres Antonio Carlos,6627 Pampulha, BR-31270901 Belo Horizonte, MG, Brazil
[2] Univ Penn UPENN, Dept Chem, 231 S 34 St, Philadelphia, PA 19104 USA
[3] Univ Fed Sao Joao del Rei UFSJ, Dept Estat Fis & Matemat, Campus Alto Paraopeba,MG 443,KM 7 Fazenda Cadete, BR-36495000 Ouro Branco, MG, Brazil
来源：
SOLID STATE COMMUNICATIONS | 2024年 / 378卷
关键词：
Electronic structure; Inorganic double perovskite; Thermoelectricity; Density functional theory; HALIDE DOUBLE PEROVSKITES; ELECTRONIC-STRUCTURE; THERMAL-CONDUCTIVITY; ALUMINUM; FIGURE; MERIT;
D O I：
10.1016/j.ssc.2023.115399
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Structural, electronic, and transport properties of aluminum-based double halide perovskite M2AgAlBr6 (M = K, Rb, Cs) are here subject of investigation, using first-principles approaches based on density functional theory, as implemented in the plane-wave pseudopotential method. Thermoelectric performance was evaluated by analyzing the results of first-principles band structure calculations and semiclassical Boltzmann theory within the constant relaxation time approximation. The theoretically predicted values for the electronic contribution for the figure of merit are close to 1.0 at room temperature, suggesting that all compounds studied are promising candidates for applications in thermoelectric devices.
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页数：8
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