DFT Calculations of Structural, Opto-Electronic, and Transport Properties of HgLu2(S/Se)4 Spinel Compounds

초록

In this work, the electronic structure and optical and thermoelectric properties of HgLu2(S/Se)4 spinels were studied using first-principle calculations. From these results, both the compounds are mechanically and energetically stable at cubic phases. Besides this, small band gaps are seen for both the spinels, indicating their deployment in solar cell applications. Along with this, strong optical absorption observed in them makes them useful for solar cell applications. Thermoelectric properties obtained by the BoltzTrap code include the figure of merit, Seebeck coefficient, electrical conductivity, and thermal conductivity. In view of these results, both spinels are promising candidates for thermoelectric applications.

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