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We employed first-principles calculations to investigate the thermoelectrictransport properties of the compound As$_2$Se$_3$. Early experiments andcalculations have indicated that these properties are controlled by a kind ofnative defect called antisites. Our calculations using the linearized Boltzmanntransport equation within the relaxation time approximation show good agreementwith the experiments for defect concentrations of the order of 10$^{19}$cm$^{-3}$. Based on our total energy calculations, we estimated the equilibriumconcentration of antisite defects to be about 10$^{14}$ cm$^{-3}$. Theseresults suggest that the large concentration of defects in the experiments isdue to kinetic and/or off-stoichiometry effects and in principle it could belowered, yielding relaxation times similar to those found in other chalcogenidecompounds. In this case, for relaxation time higher than 10 fs, we obtainedhigh thermoelectric figures of merit of 3 for the p-type material and 2 for then-type one.

Computational prediction of high thermoelectric performance in As$_{2}$Se$_{3}$ by engineering out-of-equilibrium defects