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Probing thermoelectric properties of high potential Ca3PbO: An Ab Initio Study

The fascinating electron transport properties of anti-perovskites have gathered incredible research consideration. In the search for novel thermoelectric materials, a Density Functional Theory (DFT) based computational assessment of electron transport properties of Ca3PbO has been made based on the grounds of Boltzmann transport theory. The variation of transport properties specifically Seeback coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κe) and power factor (PF) versus chemical potential (µ) have been plotted at 300 K, 600 K and 800 K. The present study proposes Ca3PbO to be an excellent n-type high temperature thermoelectric material. The optimized values of equilibrium structural parameters have been determined. The current analysis tends to stimulate experimental work towards designing and improving thermoelectric performance of Ca3PbO for realistic applications.