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Post-transition metal chalcogenides (PTMCs) such as GaSe, GaS, InSe, and InShave been proposed as promising thermoelectric materials due to low latticeconductivity, originating from the atomically layered structure, high Seebeckcoefficient, and the anticipation that its figure-of-merit be improved whenthinned to few-layers as the band structure turns into Mexican-hat valence band(MHVB). Here we show by ab initio calculations that the MHVB should be presenteven on thick films of InSe/GaSe type-II heterostructures, and a 50%enhancement on thermoelectric figure-of-merit zT at room-temperature isexpected when compared with bulk InSe.

Sharp enhancement on thermoelectric figure-of-merit of post-transition  metal chalcogenides (PTMCs) using heterostructures with Mexican-hat valence  band