Towards intrinsic phonon transport in single-layer MoS2

The intrinsic lattice thermal conductivity of MoS2 is an important aspect in the design of MoS2‐based nanoelectronic devices. We investigate the lattice dynamics properties of MoS2 by first‐principle calculations. The intrinsic thermal conductivity of single‐layer MoS2 is calculated using the Boltzmann transport equation for phonons. The obtained thermal conductivity agrees well with the measurements. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. The size dependence of thermal conductivity is investigated as well. The present work calculates the thermal conductivity of isotopically pure and naturally occurring single‐layer (SL) MoS2 using the Boltzmann transport equation for phonons. The lattice dynamics properties, the scattering mechanism and the size dependence of thermal conductivity in SL MoS2 are investigated in details.