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 E2g1, in isotopically pure samples.
- Publication:
-
Applied Physics Letters
- Pub Date:
- December 2013
- DOI:
- 10.1063/1.4850995
- Bibcode:
- 2013ApPhL.103y3103L
- Keywords:
-
- ab initio calculations;
- molybdenum compounds;
- Raman spectra;
- thermal conductivity;
- 66.70.Lm;
- Other systems such as ionic crystals molecular crystals nanotubes etc.