The thermoelectric properties of p-type and n-type GeSe are studied systematically by using first principles and Boltzmann transport theory. The calculation includes electronic structure, electron relaxation time, lattice thermal conductivity and thermoelectric transport properties. The results show that GeSe is an indirect band gap semiconductor with band gap 1.34 eV. Though p-type GeSe has high density of states near Fermi level, the electronic conductivity is relative low because there is no carrier transport pathway along a-axis direction. For n-type GeSe, a charge density channel is formed near CBM, which improves the electrical conductivity of n-type GeSe along the a-axis direction. At 700 K, the optimal ZT value reaches 2.5 at 4×1019 cm-3 for n-type GeSe, while that is 0.6 at 1×1020 cm-3 for p-type GeSe. The results show n-type GeSe has better thermoelectric properties than p-type GeSe, indicating that n-type GeSe is a promising thermoelectric material in middle temperature.

The data include electronic structure, electron relaxation time, lattice thermal conductivity and thermoelectric transport properties for p- and n-type GeSe.

First principles and Boltzmann transport theory.