Theoretical study on the thermal transport and its tunability of a-plane trilayer GaN

Abstract

Two-dimensional (2D) a-plane gallium nitride, a non-layered 2D material, has promising applications in photoelectric nanodevices due to its direct band bandgap. Herein, employing molecular dynamics simulations, we studied the thermal transport properties of a-plane trilayer GaN, and the temperature, together with strain modulation on the thermal conductivity of the system. The a-plane trilayer GaN shows anisotropic thermal conductivity with 70.22 Wm−1K−1 and 41.81 Wm−1K−1 along zigzag- and armchair- directions respectively at room temperature when extrapolated to infinite size. In addition, the thermal conductivity of trilayer GaN exhibits decreasing trend in response to the increase of temperature. The thermal conductivity decreases monotonically with the increased compressive uniaxial and biaxial strain, while it shows an up-then-down trend under tensile strain. The tunability of thermal conductivity under biaxial strain is much larger than that of uniaxial strain. The phonon density of states is further investigated to understand the behavior of thermal conductivity. The tunability of the system thermal conductivity will expand its applications in thermal management and nanodevices.