Study of Thermoelectric Properties of Zn1-xTMxS (TM=Cr/Mn/Fe) Systems using Spin-Polarized Density Functional Theory
Year: 2018
Type: article
Abstract: We have investigated the thermoelectric properties of the Zn 1-x TM x S (TM=Cr/Mn/Fe; x = 0, 0.25, 0.50, 0.75) systems, by combining the electronic structures achieved from first principles calculations with the semi-classical Boltzmann transport theory.The calculated band structures and density of states plots evidently show the half-metallic ferromagnetic behavior for the Zn 1-x TM x S (TM=Cr/Fe) systems and ferromagnetic semiconducting character for Zn 1-x Mn x S systems.The transport coefficients such as Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and figure of merit are calculated.The two-current model is employed to calculate the total Seebeck coefficient.The calculated transport co-efficients convey that Zn 1- x TM x S (TM=Cr/Mn/Fe) systems can be utilized as potential thermoelectric materials.
Author: S. Padmavathi
Institution: University of Madras
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2808080763