Abstract
The electronic and transport properties of AgFeS2 were studied using first principles. The stable magnetic state of the material was found as antiferromagnetic. The band structure and DOS was calculated. The calculations show that the AgFeS2 system has an indirect bandgap of 0.94 eV. The transport properties were studied using the BoltzTraP2 code by solving the semiclassical Boltzmann transport equation. The orientation dependent transport properties of lenaite with respect to relaxation time shows moderate Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor in y-direction. Our study reveals the high Seebeck coefficient of 1542 μV/K and power factor of 1.93 × 1011 W/mK2s, respectively, for the p-type counterpart. These results show that p-doped AgFeS2 will be a potential candidate for thermoelectric applications.
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