Semnan University Press Progress in Physics of Applied Materials 2783-4794 5 2 2025 11 01 Investigation of Thermoelectric Properties of Chalcogenide Semiconductors, MgBS3(B = Hf, Zr): First Principle Approach 153 164 9787 10.22075/ppam.2025.36867.1132 EN Rilwan O Balogun School of Science and Technology, Pan-Atlantic University, Km 52 Lekki-Epe Expressway, Eleko, Ibeju-Lekki, Lagos-state, Nigeria Journal Article 2025 02 11 Chalcogenide crystals are used in many different industries, but most notably as energy-conversion thermoelectric materials. We have calculated the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of MgBS₃ (B = Hf, Zr) chalcogenide crystals using semiclassical Boltzmann theory and first-principles calculations. A Quantum Espresso program is used to determine the Fermi level and compute the electronic properties. The transport properties are then computed using the BoltzTraP algorithm. We first make our materials available to the public. We report on our first principle investigation of MgBS₃ (B = Hf, Zr), a new class of ternary semiconductor alloys. The structural and elastic properties of these constituents demonstrate their low energy of formation and mechanical stability. In the valence band maximum, the observed electronic energy band gap data show a direct electronic transition including Hf-d states (B = Hf & Zr) along the Γ-symmetry direction, as well as mixed contributions from Mg-s states, Hf-d states, and Zr-d states. Furthermore, to assess the thermoelectric potential of pure MgHfS₃ and MgZrS₃, the temperature-dependent transport properties were examined. Among the simple measures employed were the "maximum" thermoelectric figure of merit, zT, power factor, Seebeck effect, and their anticipated thermal and electrical conductivity. It provided findings with improved zT values, higher PF, moderate Seebeck effect, and efficient thermal and electrical conductivity compared to the current state of bulk thermoelectric materials. Furthermore, we discover that it is highly improbable to get the necessary zT values for typical device applications by using several additional semiconductors, or chalcogenides perovskites, as described in our work. These results provide an excellent bulk chalcogenide database that is necessary for many potential applications in the renewable energy sector.  https://ppam.semnan.ac.ir/article_9787_4fec1c8ddd793c6f6c34bd158a286ac2.pdf