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Mechanical stability of the ZnIn2X4 monolayers. The ZnIn2S4 and ZnIn2Se4 aresemiconductors with direct band gaps of 3.94 and 2.77 eV, respectively whereasthe ZnIn2Te4 shows an indirect band gap of 1.84 eV at the G0W0 level. Theoptical properties achieved from the solution of the Bethe-Salpeter equationpredict the exciton binding energy of the ZnIn2S4, ZnIn2Se4, and ZnIn2Te4monolayers to be 0.51, 0.41, and 0.34 eV, respectively, suggesting the highstability of the excitonic states against thermal dissociation. Using theiterative solutions of the Boltzmann transport equation accelerated by machinelearning interatomic potentials, the room-temperature lattice thermalconductivity of the ZnIn2S4, ZnIn2Se4, and ZnIn2Te4 monolayers is predicted tobe remarkably low as 5.8, 2.0, and 0.4 W/mK, respectively. Due to the lowlattice thermal conductivity, high thermopower, and large figure of merit, wepropose the ZnIn2Se4 and ZnIn2Te4 monolayers as promising candidates forthermoelectric energy conversion systems. This study provides an extensivevision concerning the intrinsic physical properties of the ZnIn2X4 nanosheetsand highlights their characteristics for energy conversion and optoelectronicsapplications.

Mechanical, optical, and thermoelectric properties of semiconducting ZnIn2X4 (X= S, Se, Te) monolayers