Investigation of lattice thermal transport properties of 2dimensional phosphorene like nanostructure by solution ofBoltzmann Transport Equation

The study on thermal transport properties of new two dimensional materials is fairly important in order to reveal their potential in future technological applications such as thermoelectric power generation. In this respect, the lattice thermal transport properties of monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3 and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and solution of Boltzmann transport equation. Despite the apparent differences in structural and vibrational properties an intriguing correlation were revealed between the thermal conductivity values of all considered materials as κ = c1 + c2/m^2. Furthermore, our calculations on compaund structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties.