First principle analysis of structural, electronic, optical, and thermoelectric characteristics of Ba3CaTa2O9 complex perovskite

被引：50
作者：
Berri, Saadi [1 ,2 ]
机构：
[1] Univ Msila, Dept Phys, Msila, Algeria
[2] Univ Setif 1, Lab Developing New Mat & Their Characterizat, Setif, Algeria
来源：
EMERGENT MATERIALS | 2022年 / 5卷 / 06期
关键词：
Ba3CaTa2O9; Optic-electronic properties; Thermoelectric transport properties; Ab-initio calculations; AB-INITIO; THERMODYNAMIC PROPERTIES; 1ST-PRINCIPLES; MG; ENHANCEMENT; PARAMETERS; ZN;
D O I：
10.1007/s42247-021-00331-1
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Material properties of complex perovskite Ba3CaTa2O9 have been studied. The computations are performed using the ultra-soft pseudo-potentials. The calculated structural parameters are accordant with those of experiment. The author finding regarding the electronic and optical properties reveals that the candidates of interest can be promising materials in optoelectronic devices for visible and ultraviolet domains. The seebeck coefficient (S), electrical conductivity (sigma), thermal conductivity (kappa), and the figure of merit (ZT) for Ba3CaTa2O9 are calculated. The Ba3CaTa2O9 posses high figure of merit (ZT) value, suggesting their applications in thermoelectric power generation.
引用
收藏
页码：1849 / 1857
页数：9
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