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Molybdenum ditelluride (MoTe2) is an unique transition metal dichalcogenideowing to its energetically comparable 1H and 1T prime phases. This implies ahigh chance of coexistence of 1H-1T prime heterostructures which poses greatcomplexity in the measurement of the intrinsic lattice thermal conductivities(kappa). In this work, via first-principles calculations, we examine thelattice-wave propagation and thermal conduction in this highly structurallyanisotropic 1T prime MoTe2. Our calculation shows that the 1T prime phase has asound velocity of 2.13 km/s (longitudinal acoustic wave), much lower than thatof the 1H phase (4.05 km /s), indicating a staggered transmission of latticewaves across the boundary from 1H to 1T prime phase. Interestingly, the highlyanisotropic 1T prime MoTe2 shows nearly isotropic and limited kappa_L of 13.02W/mK, owing to a large Gruneisen parameter of acoustic flexural mode, heavymasses of Mo and Te elements and a low phonon group velocity. Accumulativekappa_L as a function of mean free path (MFP) indicates phonons with MFP lessthan ~300 nm contribute 80% of kappa_L and an inflection point at ~600 nm. Ourresults will be critical for understanding of the size dependent kappa_L ofnanostructured 1T prime MoTe2.

Phononic transport in 1T prime-MoTe2: anisotropic structure with an isotropic lattice thermal conductivity