First-principles study of electronic, thermoelectric and thermal properties of Sb2S3

•We have studied electronic, thermoelectric and thermal properties of Sb2S3.•Modified Becke Johnson within the DFT is used.•The obtained results are in general agreement with previous experimental studies.•We have also presented thermoelectric and transport properties for the first time in the literature.•Results can be used to cover the lack of data in the literature for Sb2S3.

A theoretical study of the electronic, thermoelectric and thermal properties of Sb2S3 is presented using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, the modified Becke Johnson (TB-mBJ) potential was used for the exchange-correlation potential calculation. Our calculations indicate that Sb2S3 exhibit direct band gap, if we exclude some indirect transitions marginally below the direct gap. The obtained band gap of 1.88 eV is in agreement with the experimental values as compared to other calculations. The electron and hole effective mass for Sb2S3 is analysed in detail. The electronic transport properties are obtained via Botzmann transport theory. The predicted Seebeck coefficient is 2888 μV/K and the thermoelectric performance can be optimized by n-type doping at room temperature. Moreover, employing the quasi-harmonic Debye model as implemented in Gibbs code, the thermal properties were evaluated.

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