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We propose a new method for accurately calculating electrical transportproperties of a lightly-doped thermoelectric material from density functionaltheory (DFT) calculations, based on experimental data and density functionaltheory results for the corresponding undoped material. We employ this approachbecause hybrid DFT calculations are prohibitive for the large supercellsrequired to model low dopant concentrations comparable to those achievedexperimentally for high-performing thermoelectrics. Using zinc antimonide asour base material, we find that the electrical transport properties calculatedwith DFT and Boltzmann transport theory exhibit the same trends with changes inchemical potential as those computed with hybrid DFT, and propose a fittingalgorithm that involves adjusting the computed Fermi energy so that theresulting Seebeck coefficient trends with temperature match experimentaltrends. We confirm the validity of this approach in reproducing theexperimental trends in electrical conductivity and Seebeck coefficient versustemperature for Bi-doped $\beta-$Zn$_4$Sb$_3$. We then screen varioustransition metal cation dopants, including copper and nickel, and find that aCu dopant concentration of 2.56% in Zn$_{39}$Sb$_{30}$ exhibited a 14% increasein the thermoelectric power factor for temperatures between 300-400 K. We thuspropose that transition metal dopants may significantly improve thethermoelectric performance of the host material, compared to heavy and/orrare-earth dopants.

Electronic transport calculations for lightly-doped thermoelectrics  using density functional theory: Application to high-performing Cu-doped zinc  antimonides