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Low-dimensional layered materials have attracted tremendous attentions due totheir wide range of physical and chemical properties and potential applicationsin electronic devices. Using first-principles method taking into account thequasiparticle self-energy correction and Boltzmann transport theory, theelectronic transport properties of ZrSe3 monolayer are investigated, where thecarrier relaxation time is accurately calculated within the framework ofelectron-phonon coupling. It is demonstrated that the high power factor of themonolayer can be attributed to the grooved bands near the conduction bandminimum. Combined with the low lattice thermal conductivity obtained by solvingthe phonon Boltzmann transport equation, a considerable n-type ZT value of ~2.4can be achieved at 800 K in the ZrSe3 monolayer.

High thermoelectric performance originating from the grooved bands in the ZrSe3 monolayer