In the current era of limited resources, the matter of energy conversion holds significant importance. Thermoelectric materials possess the ability to transform thermal energy into electric power. Achieving an impressive thermoelectric figure of merit (ZT) necessitates the presence of a high power factor alongside low thermal conductivity. Stimulated by recent experimental reports on the in-plane lateral MoSe2/WSe2 heterostructure in the application thermoelectric device [Zhang Y. et al., Simultaneous electrical and thermal rectification in a monolayer lateral heterojunction. Science 2022, 378, 169], in this study, the method of twisting angle is used to modulate the energy bands of van der Waals MoSe2/WSe2 superlattice heterostructures to optimize the carrier concentration, band gap, electric conductance, thermal conductivity, and ZT of the heterostructure. The 21.79° twisted heterostructures among different twisting-angle heterostructures benefit from both the high power factor and low thermal conductivity, ultimately leading to significantly improved ZT compared to the untwisted counterpart.
Keywords: TMDs; band; heterostructure; phonon; thermoelectric; twist.