Thermoelectric properties of α -In2Se3 monolayer

Thermoelectric (TE) properties of monolayered α-In2Se3 are investigated using the first-principles calculations based on the density functional theory and Boltzmann transport theory. The results show that monolayered α-In2Se3 is a great candidate for high-performance thermoelectric materials with the power factor PF and the figure of merit ZT as high as 0.02 W/mK2 and 2.18 at room temperature, respectively. We attribute such great TE performance to the large electrical conductivity and low lattice thermal conductivity, which originate from unique band structures of group III chalcogenides and anharmonic scattering. Furthermore, we prove that the quantum confinement effect can realize up to an order of magnitude enhancement in the PF. Our findings may open up new possibilities for two-dimensional thermoelectric materials in practical applications.