A theoretical investigation of the lead-free double perovskites halides Rb2 XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

Al-Qaisi S 1 , Mebed AM 2 , Mushtaq M 3 , Rai DP 4 , Alrebdi TA 5 , Sheikh RA 6 Show all authors , Rached H 7 , Ahmed R 8 , Faizan M 9 , Bouzgarrou S 10 , Javed MA 11

Affiliations 

  • 1 Palestinian Ministry of Education and Higher Education, Nablus, Palestine
  • 2 Department of Physics, College of Science, Jouf University, Sakaka, Al-Jouf, Saudi Arabia
  • 3 Department of Physics, University of the Poonch, Rawalakot, Pakistan
  • 4 Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl, India
  • 5 Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia
  • 6 Department of Electrical Engineering, College of Engineering, Jazan University, Jazan, Saudi Arabia
  • 7 Faculty of Exact Sciences and Informatics, Department of Physics, Hassiba Benbouali University of Chlef, Chlef, Algeria
  • 8 Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan
  • 9 Department of Physics, University of Peshawar, Peshawar, Pakistan
  • 10 Department of Physics, College of Science, Qassim University, Buraidah, Saudi Arabia
  • 11 Magnetic Materials Laboratory, Department of Materials and Sustainable Development, Faculty of Exact Sciences, DjillaliLiabes University of SidiBel-Abbes, SidiBel-Abbes, Algeria
J Comput Chem, 2023 Jul 15;44(19):1690-1703.
PMID: 37093704 DOI: 10.1002/jcc.27119

Abstract

In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb2 XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2 TiCl6 are indirect band gap (Eg ) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2 SeCl6 ) and ductile (Rb2 TiCl6 ) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5-2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2 SeCl6 and Rb2 TiCl6 , respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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