Calculation of Thermoelectric Transport Properties 
in Heterostructures
We present a model that can predict the Seebeck coefficient of different interfaces. Within this model we solve the Poisson equation and Schrödinger equation self-consistently to obtain the potential profile across the interface. Then we use the nonequilibrium Green’s function (NEGF) method to calculate the transport properties across the interface. We apply our model to a ZnO grain boundary, describing the boundary as a back-to-back Schottky barrier. The potential profile in the considered system is similar to a rigid-shift potential, and thus the Seebeck coefficient obtained from the rigid-shift potential shows no deviation in comparison with the Seebeck coefficient obtained from the self-consistent potential.