Study of 4f electron based compound Sm1-xGdxAlO3, a thermoelectric (TE) material: FP-LAPW method

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Sandeep^1 ; Rai, D.P.^2 ; Shankar, A.^3 ; Ghimire, M.P.^4 ; Thapa, R.K.^1

Department of Physics, Mizoram University, Aizawl

Mizoram

796001, India^1

Department of Physics, Pachhunga University College, Aizawl

796001, India^2

Department of Physics, University of North Bengal, Darjeeling

734013, India^3

Condensed Matter Physics Research Center, Butwal, Rupandehi, Nepal^4

关键词: Broad temperature ranges;    Doping techniques;    Figure of merits;    First-principles calculation;    Thermal transport properties;    Thermoelectric material;    Thermoelectric performance;    Thermoelectric properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012033/pdf
DOI  :  10.1088/1742-6596/759/1/012033

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Gadolinium doping effects on the thermoelectric properties in Sm1-xGdxAlO3(x=0%, 50%, and 100%) were studied using first-principles calculations based thermal transport property measurement. The result indicates that the compound is an intrinsic n-type material. Samarium doping has a positive effect on the overall thermoelectric performance of the Sm1- xGdxAlO3system, with a sharp increase in the figure of merit (ZT) observed when x=0, 25, 50, 75 and 100% up to 800K. Compared to x=0 and 100%, the case of x=50% was found to have a more positive increment in ZT value suggesting that the doping to have a positive effect on the figure of merit in Sm1-xGdxAlO3. Furthermore, all the samples show stable thermoelectric compatibility factors over a broad temperature range from 700 to 1000 K, which could have great benefits for their practical applications. It is concluded that the overall thermoelectric performance of the Sm1-xGdxAlO3could be highly enhanced using doping techniques.