Effective modulation of lattice thermal conductivity in monolayer AlP3 by biaxial strain and external electric field

Abstract

Tunable lattice thermal conductivity is a critical issue promoting thermoelectric performance of potential thermoelectric materials. Herein, the effects of biaxial strain and an external electric field on the lattice thermal conductivity of monolayer AlP3 have been investigated systematically by solving the phonon Boltzmann transport equation based on first-principles calculations. Our results imply that the lattice thermal conductivity of monolayer AlP3 can be effectively modulated in a wide range depending on the applied in-plane biaxial tensile strains or out-of-plane external electric fields. Once the biaxial tensile strain is applied to the monolayer, the lattice thermal conductivity exhibits an up-and-down behavior with an increase in the tensile strain. The maximum thermal conductivity is obtained at a tensile strain of 6%, and a surprising peak value of 13.8 times higher than that of the pristine monolayer can be achieved, whereas the lattice thermal conductivity of monolayer AlP3 is able to be further suppressed by applying an external electric field, and a minimum value of about 47.5% of the pristine one can be observed by utilizing an electric field of 0.06 eV/Å. Thus, this work highlights that biaxial strain combined with an external electric field can provide effective ways to realize robust thermal management for 2D triphosphides.