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We report a configuration strategy for improving the thermoelectric (TE)performance of two-dimensional (2D) transition metal dichalcogenide (TMDC) WS2based on the experimentally prepared WS2/WSe2 lateral superlattice (LS)crystal. On the basis of density function theory combined with Boltzmanntransport equation, we show that the TE figure of merit zT of monolayer WS2 isremarkably enhanced when forming into a WS2/WSe2 LS crystal. This is primarilyascribed to the almost halved lattice thermal conductivity due to the enhancedanharmonic processes. Electronic transport properties parallel (xx) andperpendicular (yy) to the superlattice period are highly symmetric for both p-and n-doped LS owing to the nearly isotropic lifetime of charger carriers. Thespin-orbital effect causes a significant split of conduction band and leads tothree-fold degenerate sub-bands and high density of states (DOS), which offersopportunity to obtain the high n-type Seebeck coefficient (S). Interestingly,the separated degenerate sub-bands and upper conduction band in monolayer WS2form a remarkable stairlike DOS, yielding a higher S. The hole carriers withmuch higher mobility than electrons reveal the high p-type power factor and thepotential to be good p-type TE materials with optimal zT exceeds 1 at 400K inWS2/WSe2 LS.

Origins of minimized lattice thermal conductivity and enhanced thermoelectric performance in WS2/WSe2 lateral superlattice