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Probable thermoelectric materials for promising candidate of optoelectronics for Ba-based complex perovskite compounds
International Journal of Energy Research ( IF 4.3 ) Pub Date : 2021-09-06 , DOI: 10.1002/er.7232
Saadi Berri 1, 2 , Nadir Bouarissa 3
Affiliation  

Structural parameters, electronic band structure, optical spectra, and thermoelectric properties of trigonal Ba3B(Nb, Ta)2O9(B═Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) compound materials are investigated. The computations are performed using density-functional calculations within the generalized gradient approximation. The calculated a and c parameters agree with those of the experiment to within 2%. The Ba3B(Nb, Ta)2O9(B=Sr,Mg,Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) materials are found to be semiconductors with a band-gap energy varying from 0.82 to 3.17 eV. A metallic character is observed in Ba3B(Nb, Ta)2O9(B═Ni, Mn, and Co) compounds indicating the presence of conductivity features. A small carrier effective mass indicates the increase of the electron mobility leading to a high n-type conductivity. The p states dominate the lower valence band region. The optical spectra show an anisotropic character between x and z directions. The excitonic effects tend to increase the strength of the oscillator at M0 and M points. The effect is reduced when increasing the photon energy, indicating that the Ba3BB2'O9 compound can be used for devices such as Bragg's reflectors, and optical and optoelectronic devices. The calculations were performed using the BoltzTrap code, which depends on the semi-classical Boltzmann transport equation. The Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and the figure of merit for Ba3(Fe, Sr, Hg, Zn)B′2O9 are calculated. At higher temperatures, the mobility increases by reducing the electrical conductivity. Ba3(Fe, Sr, Hg, Zn) B2' O9 shows a considerable thermoelectric performance accompanied by a sign point figure of merit larger than many full perovskites reported till date.

中文翻译:

用于 Ba 基复杂钙钛矿化合物的光电子学候选材料的可能热电材料

三角Ba 3 B(Nb, Ta) 2 O 9 (B=Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, Ca)的结构参数、电子能带结构、光谱和热电性质研究了复合材料。使用广义梯度近似内的密度泛函计算来执行计算。计算出的 a 和 c 参数与实验的一致在 2% 以内。Ba 3 B(Nb, Ta) 2 O 9 (B=Sr,Mg,Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) 材料被发现是带隙能量从0.82 至 3.17 eV。在 Ba 3 B(Nb, Ta) 2 O 9中观察到金属特征(B=Ni、Mn 和 Co) 化合物表明存在导电特征。小的载流子有效质量表明电子迁移率的增加导致高的n型电导率。p态支配低价带区域。光谱显示xz方向之间的各向异性特征。激子效应倾向于增加振荡器在M 0M点的强度。当增加光子能量时该效应减弱,表明 Ba 3 BB 2 'O 9该化合物可用于布拉格反射镜等器件,以及光学和光电器件。使用依赖于半经典玻尔兹曼输运方程的 BoltzTrap 代码进行计算。计算了 Ba 3 (Fe, Sr, Hg, Zn)B' 2 O 9的塞贝克系数、电导率、热导率、功率因数和品质因数。在较高温度下,迁移率通过降低电导率而增加。Ba 3 (Fe, Sr, Hg, Zn) B 2 ' O 9显示出相当大的热电性能,并伴随着比迄今为止报道的许多全钙钛矿更大的符号点品质因数。
更新日期:2021-09-06
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