Predicted Thermoelectric Properties of the Layered XBi₄S₇ (X = Mn, Fe) Based Materials: First Principles Calculations

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• 作者：Sikander Azam ; Saleem Ayaz Khan ; Souraya Goumri-Said…
• 关键词：Ternary ; layered chalcogenides ; DFT ; transport theory ; thermoelectric properties
• 刊名：Journal of Electronic Materials
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：46
• 期：1
• 页码：23-29
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Optical and Electronic Materials; Characterization and Evaluation of Materials; Electronics and Microelectronics, Instrumentation; Solid State Physics;
• 出版者：Springer US
• ISSN：1543-186X
• 卷排序：46

文摘

We report a theoretical investigation of electronic structures, optical and thermoelectric properties of two ternary-layered chalcogenides, MnBi₄S₇ and FeBi₄S₇ , by combining the first principles density functional calculations and semi-local Boltzmann transport theory. The calculated electronic band structure have demonstrated that both compounds exhibit indirect band gaps. The optical transitions are explored via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity, and energy loss spectrum. These chalcogenides have exhibited interesting thermoelectric properties such as Seebeck’s coefficient, electrical and thermal conductivity, and power factor as function of temperatures.