The bipolar effect in relatively narrow band-gap thermoelectric (TE) compounds is a negative process deteriorating the TE properties particularly at higher temperatures. In this work, we investigate the TE performance of the compound CaMg2Bi2 using the first-principles calculation and semi-classical Boltzmann transport theory in combination with our experimental data. It is revealed that this compound exhibits a remarkable bipolar effect and temperature-dependent carrier concentration. The bipolar effect imposes remarkable influence on all the electron-transport related TE parameters. An effective carrier concentration neff as a function of temperature is proposed to account for the bipolar effect induced carrier excitations. The as-evaluated TE parameters then show good consistency with measured results. This work may shed light on our understanding of the bipolar effect in TE compounds.

Monte Carlo simulation of ferroelectric domain structure and applied field response in two dimensionsThe ferroelectric domain structures in a two-dimensional square lattice with different lattice sizes under a set of finite boundary conditions ͑zero dipole and clamped strain on lattice boundaries͒ are investigated using Monte Carlo simulation, based on the Landau phenomenological model. Given the finite boundary conditions, the ferroelectric domain structure evolves gradually from the 90°-striped pattern into the single-vortex pattern with reducing lattice size. When the finite boundary conditions apply only onto one-dimensional boundaries, as an approach to the case of thin films, the single-domain pattern is favored with reducing lattice size. The physics underlying the evolution of domain structures with varying lattice size is discussed.