Quaternary Heusler compound LiYNiSn: A search of new thermoelectric material by DFT study
Jaspal Singh, Kulwinder Kaur, Megha Goyal, Shakeel Ahmad Khandy, Shobhna Dhiman, S. S. Verma
Abstract
: In the present work we explore the electronic, vibrational and thermoelectric properties of new Li based quaternary Heusler compound LiYNiSn that is recently proposed by Jiangang He et.al. [Chem. Mater. 30 (2018) 4978] which is based on the 18-electron rule. Here the theoretical calculations are performed within the approach of density functional theory and semi classical Boltzmann transport equations with the constant relaxation time approximation. The band gap of the proposed compound is 0.38 eV that is in agreement with the available results in literature. The Seebeck coefficient and the Figure of Merit (ZT) are calculated at the three different temperatures (300K, 600K and 700K) with respect to the chemical potential (μ). The maximum ZT recorded is 0.14 at 700 K temperature. The compound is reported first time as the thermoelectric material and can be beneficial in the experimental research of thermoelectrical materials.