Strain effect on the heat transport properties of bismuth telluride nanofilms with a hole

Abstract We investigated the mechanical behavior of bismuth telluride nanofilms with holes by using an equilibrium molecular dynamics (MD) approach. The holes had diameters of 20, 30, 40, and 50 A. The thermal conductivity values of the nanofilms were calculated under different strains at different temperatures using a nonequilibrium MD simulation. The simulation revealed that the thermal conductivity of a bismuth telluride nanofilm with a hole decreases with an increase in hole diameter at different strains. For a film with a perfect structure at 300 K, a 48% reduction (from 0.33 to 0.17 W/m K) in the thermal conductivity was observed at a 7% tensile strain. In addition, the thermal conductivity increased by approximately 39% (from 0.33 to 0.46 W/m K) at a 7% compressive strain. A very low value (0.11 W/m K) of thermal conductivity is obtained for the nanofilm with a hole diameter of 50 A at a 7% tensile strain at 300 K.