Ultralow lattice thermal conductivity and dramatically enhanced thermoelectric properties of monolayer InSe induced by an external electric field.

With the ability to alter the inherent interatomic electrostatic interactions, modulating external electric field strength is a promising approach to tune the phonon transport behavior and enhance the thermoelectric performance of two-dimensional (2D) materials. Here, by applying an electric field (Ez = 0.1 V Å-1), it is predicted that an ultralow value of the lattice thermal conductivity (0.016 W m-1 K-1) at 300 K of 2D indium selenide (InSe) is nearly three orders of magnitude lower than that under an electric field of 0 V Å-1 (27.49 W m-1 K-1). Meanwhile, we calculated the variations in the electrical conductivities, electronic thermal conductivities, Seebeck coefficients, and figure of merit (ZT) of 2D InSe along with the carrier (hole and electron doping) concentrations under some representative electric fields. Owing to the smaller total thermal conductivity along the armchair and zigzag directions, p-type doped 2D InSe at Ez = 0.1 V Å-1 exhibits a larger ZT value (∼1.6) compared to the ZT value (∼0.1) without an electric field at room temperature. The peak ZT value (∼0.53) of the n-type 2D InSe at Ez = 0.1 V Å-1 is much higher than that without an electric field (∼0.02) at the same temperature. Our results pave the way for applying an external electric field to modulate the phonon transport properties and greatly promote the thermoelectric performance of some specific 2D semiconductor materials without altering their crystal structure.