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<p>This study uses first-principles DFT calculations (Wien2k code, LSDA + mBJ) to characterize the structural, electronic, optical, thermoelectric and thermodynamic properties of <i>SnBi</i><sub><i>4</i></sub><i>Te</i><sub><i>7−x</i></sub><i>Se</i><sub><i>x</i></sub> compounds. The results show a stable trigonal structure whose volume decreases with Te/Se substitution, thereby increasing the Debye temperature. Electronically, all compounds are semiconductor, non-magnetic, with a predominance of Bi and chalcogen orbitals at the Fermi level. Optically, they show strong visible/UV absorption, optical anisotropy, and composition-tunable spectra. Thermoelectrically, they are p-type, with a promising power factor at high temperatures. Finally, their thermodynamic properties confirm good thermal stability and the influence of substitution on vibrational dynamics. This work is essential for the design of materials with optimized functionalities.</p>

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Comprehensive DFT study of SnBi4Te7−xSex: electronic, optical, thermoelectric and thermodynamic characteristics

  • 期刊论文

  • 发表日期：

    2026年3月28日

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  • A. Jabar,
  • Z. Fadil,
  • S. Benyoussef,
  • L. Bahmad,
  • Chaitany Jayprakash Raorane,
  • Seong-Cheol Kim,
  • S. Saadaoui

摘要

This study uses first-principles DFT calculations (Wien2k code, LSDA + mBJ) to characterize the structural, electronic, optical, thermoelectric and thermodynamic properties of SnBi4Te7−xSex compounds. The results show a stable trigonal structure whose volume decreases with Te/Se substitution, thereby increasing the Debye temperature. Electronically, all compounds are semiconductor, non-magnetic, with a predominance of Bi and chalcogen orbitals at the Fermi level. Optically, they show strong visible/UV absorption, optical anisotropy, and composition-tunable spectra. Thermoelectrically, they are p-type, with a promising power factor at high temperatures. Finally, their thermodynamic properties confirm good thermal stability and the influence of substitution on vibrational dynamics. This work is essential for the design of materials with optimized functionalities.