Investigation on thermoelectric properties of wurtzite zno using modified becke johnson potential: a dft study

Based on Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, we have investigated thermoelectric properties of zinc oxide in wurtzite phase. The exchange correlation effect is treated by employing modified Becke-Johnson (mBJ) potential coupled with Local Density Approximation (LDA). We have studied the thermoelectric properties of w-ZnO by calculating the transport coefficients such as Seebeck coefficient (S), electrical conductivity (σ/τ), thermal conductivity (κe/τ), thermoelectric power factor (S2σ/τ) and electronic figure of merit (ZTe) within the constant relaxation time approximation. The present results elucidate that the undoped w-ZnO is a promising candidate for high temperature thermoelectric applications.