Thermal transport property of novel two-dimensional nitride phosphorus: An ab initio study

Abstract

Controlling thermal transport property is a crucial issue toward thermal management in two-dimensional (2D) materials. With first-principles calculations and Boltzmann transport equation (BTE), we have explored the thermal transport property of novel 2D nitride phosphorus (NP). We find that, at room temperature, the calculated lattice thermal conductivity (κlat) of novel 2D NP is 25.4 W/mK, being lower than that of buckled monolayer phosphorene, nitrogene, and β-NP. Through the analysis of corresponding phonon–phonon scattering channels (a + a ↔ o and a + o ↔ o), we find that the strong scatterings among acoustic phonons and low-frequency optical phonons are accountable for the low κlat of novel 2D NP. Additionally, we also study the sample size effects of novel 2D NP, which can further decrease κlat until a length of up to 5 μm. These results could provide valuable guidance to design the NP-based thermoelectric nano-devices and potential heat transport applications in other 2D materials.