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Abstract

In the present study we explore the structural, electronic and thermoelectric properties of IV-VI semiconductors using first principle calculations based on the density functional theory. Generalized gradient approximation (GGA-PBEsol) is used as an exchange-correlation functional for the structural properties of the different crystal phases of these semiconductors. The compounds SnS, SnSe, GeS and GeSe favor orthorhombic structure, lead chalcogenides (PbS, PbSe and PbTe) are stable in the cubic rocksalt structure, while SnS2 and SnSe2 exist in hexagonal structure. For band structures additional to GGA, modified Becke and Johnson (mBJ) exchange potential is used. These compounds are narrow band gap semiconductors in the energy range 0.2–2.8 eV. These binary IV-VI chalcogenides have direct band gap nature in cubic crystals while indirect in the orthorhombic phases. The post-DFT (BoltzTraP) calculations are performed to estimate Seebeck coefficient, electric and thermal conductivities, power factor and figure of merit of these compounds to check their applicability in thermoelectric devices. Spin orbit coupling effect influences the electronic and thermoelectric properties of these compounds due to the large size of the constituent elements. Further, the total thermal conductivity is computed using ad-hoc calculation with the experimental results. The calculated values of figure of merit for PbS, PbSe, PbTe and SnTe are in the range 0.68–0.77 at room temperature.