Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles

Abstract

Using ab initio calculations, we have investigated the phonon linewidths and the thermal conductivity (κ) of monolayer MoS2. κ for a typical sample size of 1 μm is 83 W/m K at room temperature in the completely rough edge limit, suggesting κ is not a limiting factor for the electronic application of monolayer MoS2. κ can be further increased by 30% in 10 μm sized samples. Due to strong anharmonicity, isotope enhancement of room temperature κ is only 10% for 1 μm sized samples. However, linewidths can be significantly reduced, for instance, for Raman active modes A1g and E 2 g 1, in isotopically pure samples. © 2013 AIP Publishing LLC.