Experimental and First-Principles Thermoelectric studies of Bulk ZnO

Abstract

The Thermoelectric perspective to produce electricity from waste heat has obtained great attention over the last few years. However, the fulfillment of energy requirement of the contemporary world by the thermoelectric method can be achieved by developing good thermoelectric materials of high conversion efficiency. Density functional theory (DFT) is widely used simulation technique in the materials science field for computing electronic properties of the materials. In our DFT calculation Quantum Espresso (QE) package were used to investigate the electronic band structure as well as electronic density of states of bulk ZnO sample. To express core electrons, projector-augmented wave (PAW) pseudopotentials were chosen and to optimize band structure LDA+U method of DFT approximation was opted. Our DFT calculations give direct band gap 3.2004 eV and the experimental value is 3.24 eV. Our works are found to be good acceptance with previously reported values and the DFT study via QE and BoltzTraP codes are suitable for predicting the thermoelectric properties of semiconductor materials.