Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles

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