High Thermoelectric Performance Originating from the Grooved Bands in the ZrSe₃ Monolayer

Low-dimensional layered materials have attracted tremendous attentions because of their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the quasi-particle self-energy correction and Boltzmann transport theory, the electronic transport properties of the ZrSe3 monolayer are investigated, where the carrier relaxation time is accurately calculated within the framework of electron–phonon coupling. It is demonstrated that the high power factor of the monolayer can be attributed to the grooved bands near the conduction band minimum. Combined with the low lattice thermal conductivity obtained by solving the phonon Boltzmann transport equation, a considerable n-type ZT value of ∼2.4 can be achieved at 800 K in the ZrSe3 monolayer.