Isoelectronic Sn-Ge substitution effect on electronic and thermoelectric properties of ZrNiSn compounds: a DFT Study

2nd International Conference on Materials Science and Technology

Singh, Sukhwinder^1

Department of Physics, Panjab University, Chandigarh

160014, India^1

关键词: Boltzmann transport equation;    DFT study;    Electrical conductivity;    Electronic thermal conductivity;    Negative values;    Substitution effect;    Thermoelectric properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/360/1/012061/pdf
DOI  :  10.1088/1757-899X/360/1/012061

来源: IOP

【 摘 要 】

In this work, we have studied the Isoelectronic Sn-Ge substitution effect on electronic and thermoelectric properties of ZrNiSn compounds using the density functional theory and Boltzmann transport equations. The calculation shows that band gap decreases with doping and exhibit semiconductor nature. The negative value of Seebeck coefficient of all systems indicates that conduction is due to electrons. With increase in concentration of Ge, Seebeck coefficient decreases, while electrical conductivity and electronic thermal conductivity increases. At x=0.125, the maximum value of power is attained at 1200 K, which is equal to 9x1011V2SK-2ms-1.