A Computational Study of the Structural, Optoelectronic, and Thermoelectric Properties of Rb2BiAuX6 (X = Cl, Br) Halide Double Perovskites
Dalbanbay A. Basit A. Zeeshan M. Sead F.F. Soliman M.S. Ahmad M. Hasanin T.H.A. Xavier S. Mahmood F. Khera R.A.
December 2025John Wiley and Sons Inc
Energy Technology
2025#13Issue 12
Here, first-principles exploration of the geometrical, optoelectronic, phonon, elastic tensors, and thermoelectric attributes of halide double perovskites Rb2BiAuX6 (X = Cl, Br) is presented, using density functional theory via the WIEN2k code. The stability of Rb2BiAuCl6 and Rb2BiAuBr6 is confirmed by their tolerance (τ) values of 0.94 and 0.93, and octahedral mismatch (Δμ) values of 0.049 and 0.045, respectively. The electronic band structures, calculated using the modified Becke–Johnson potential, reveal indirect semiconducting behavior with bandgaps of 0.48 eV for Rb2BiAuCl6 and 0.69 eV for Rb2BiAuBr6. Both compounds demonstrate strong optical absorbance in visible and ultraviolet regions, suggesting their potential for next-generation optoelectronic devices. Notably, Rb2BiAuCl6 and Rb2BiAuBr6 exhibit absorption peaks of 104 cm−1 at 8.7 eV and 115 cm−1 at 9.40 eV, respectively. Thermoelectric analysis across 50–800 K indicates a peak power factor of 1.69 W/K2 ms for Rb2BiAuCl6 at 300 K and 7.68 W/K2·ms for Rb2BiAuBr6 at 800 K, highlighting their excellent energy conversion potential. These findings position Rb2BiAuX6 materials as promising candidates for experimental exploration in advanced optoelectronic and thermoelectric applications.
halide double perovskites, modified Becke–Johnson , optoelectronics , structural , thermoelectric
Text of the article Перейти на текст статьи
Department of Chemical Processes and Industrial Ecology, Satbayev University, Almaty, 050013, Kazakhstan
Center of Physical-Chemical Methodes of Research and Analysis, Al-Farabi Kazakh National University, Almaty, 050012, Kazakhstan
Department of Materials Science and Engineering, Institute of Space Technology, Islamabad, 44000, Pakistan
Department of Physics, University of Agriculture Faisalabad, Faisalabad, 38040, Pakistan
Department of Dentistry, College of Dentistry, The Islamic University, Najaf, Iraq
Department of Electrical Engineering, College of Engineering, Taif University, Taif, 21944, Saudi Arabia
Department of Semiconductor Physics, University of Ulsan, Ulsan, 44610, South Korea
Department of Chemistry, College of Science, Jouf University, P.O. Box 2014, Sakaka, Saudi Arabia
Indian Institute of Space Science and Technology(IIST), Valiamala, Thiruvananthapuram, 695547, India
Department of Organic chemistry, University of Education Lahore, DG Khan campus, 32200, Pakistan
Department of chemistry, University of Agriculture, Faisalabad, 38040, Pakistan
Department of Chemical Processes and Industrial Ecology
Center of Physical-Chemical Methodes of Research and Analysis
Department of Materials Science and Engineering
Department of Physics
Department of Dentistry
Department of Electrical Engineering
Department of Semiconductor Physics
Department of Chemistry
Indian Institute of Space Science and Technology(IIST)
Department of Organic chemistry
Department of chemistry
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026