Effect of Vanadium Doping on Thermoelectric Properties of CaMnO<sub>3</sub> Using First Principle Calculations

Abstract

The search for clean energy conversion technologies promotes the study of thermoelectric materials. In this paper, the electronic structure and thermoelectric properties of CaMnO3 doped with 17% V using first principles calculations and semi-classic Boltzmann theory on Ca site as well as Mn sites. The G-type AFM magnetic ordering is most stable among four types of magnetic ordering for CaMnO3 and V doped CaMnO3 a Mn site while FM ordering was found for V doped CaMnO3 at Ca site. The calculated partial density of states plot shows half metallic and metallic behavior for V doped at A site and B site respectively. Thermoelectric property calculations show that the magnitude of Seebeck coefficient decreased with V doping at both sites with V doping at Mn sites has the lowest magnitude of Seebeck coefficient. All samples show the negative Seebeck coefficient indicating n type behavior. The magnitude of conductivity increases with V doping with the highest magnitude belong to V doped at Mn site. The magnitude of thermal conductivity also increased with V doping at Mn site, but shows a reduction for V doping at Ca site. The figure of merit (ZT) for V doping at Ca site shows a significant improvement over intrinsic CaMnO3 at 0.14 at 1000 K. However, V doping at Mn site sample shows a reduction of ZT at 0.0028 for CaMnO3 at 1000 K which is much lower than CaMnO3 at 0.08.