Effects of biaxial strain on thermal conductivity of novel puckered C2N2 monolayer: A first-principles study

Abstract

Strain engineering is an effective way to tune thermal and electrical properties in two-dimensional (2D) material. In this work, we systematically investigated the strain dependent lattice thermal conductivity of novel puckered C2N2 monolayer by solving the phonon Boltzmann transportation equation (BTE) with interatomic force constants extracted from first-principles calculations. At 300 K, the unstrained puckered C2N2 monolayer exhibit a high thermal conductivity of 587 W m−1K−1 and 355 W m−1K−1 along the zigzag and armchair direction, respectively. At 8% biaxial tensile strain, the thermal conductivity along the zigzag direction is 61 W m−1K−1, which is reduced by 89.6%. The underlying mechanism for such a remarkable decline of thermal conductivity in puckered C2N2 was correlated to the fact that stretch reduces both group velocity and phonon relaxation time. Our findings offer insight into the influence of strain on 2D materials and will be helpful for applications of these materials in nanoelectronics devices.