Thermoelectric Properties of CaSe and CaTe Calculated by Density Functional Theory: An Approach to Overcome the World Energy Crisis

Abstract

he paper leads to the feasibility of the idea to overcome the world energy crisis through the pollution free technology; thermoelectricity. Thermoelectricity is the conversion of heat into electricity with the advent of thermoelectric materials. Here two compounds CaSe and CaTe of CsCl type structure (B2 phase of Calcium Chalcogenides) are selected due to their favorable electronic behavior and then the theoretical calculations of the thermoelectric properties are carried out by the density functional theory (DFT) and Boltzmann transport theory calculations based on QUANTUM ESPRESSO and BoltzTraP package. The Seebeck Coefficient, Electrical Conductivity, Thermal Conductivity and Power Factor dependent on Fermi energy for three different temperatures (300K, 600K, and 800K) are calculated for the future use of these materials as the energy conversion elements. Finally the suitability and applications are discussed; that how these materials can be regarded as the energy conversion elements in the high temperature range of 800 K.