Strain-dependent structural, electronic, mechanical, optical and thermoelectric properties of Sr3NBr3 perovskites for solar cell applications

Amina; Naseem Akhter; Salhah Hamed Alrefaee; Anvar Nurmuhammedov; Mukhlisa Soliyeva; Pervaiz Ahmad; Vineet Tirth; Ali Algahtani; Q Mohsen; O Alsaqer; N M A Hadia; Abid Zaman

doi:10.1039/d4cp04895d

Strain-dependent structural, electronic, mechanical, optical and thermoelectric properties of Sr₃NBr₃ perovskites for solar cell applications

Phys Chem Chem Phys. 2025 Jan 22. doi: 10.1039/d4cp04895d. Online ahead of print.

Authors

Amina¹, Naseem Akhter², Salhah Hamed Alrefaee³, Anvar Nurmuhammedov⁴, Mukhlisa Soliyeva⁵, Pervaiz Ahmad⁶, Vineet Tirth^{7

8}, Ali Algahtani^{7

9}, Q Mohsen¹⁰, O Alsaqer¹¹, N M A Hadia¹², Abid Zaman¹³

Affiliations

¹ Department of Physics, Bacha Khan University, Charsadda, Pakistan.
² Department of Physics, College of Science, Qassim University, Buraydah-51452, Saudi Arabia.
³ Department of Chemistry, College of Science, Taibah University, Yanbu-30799, Al-Madina, Saudi Arabia.
⁴ Western Caspian University, Baku, Azerbaijan.
⁵ Department of Physics and Teaching Methods, Tashkent State Pedagogical University, Tashkent, Uzbekistan.
⁶ Department of Physics, College of Science and Humanities, Prince Sattam Bin Abdulaziz University, P.O. Box 173, Al-Kharj 11942, Saudi Arabia.
⁷ Mechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi Arabia.
⁸ Centre for Engineering and Technology Innovations, King Khalid University, Abha 61421, Asir, Kingdom of Saudi Arabia.
⁹ Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha-61413, Asir, Kingdom of Saudi Arabia.
¹⁰ Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
¹¹ Department of Science and Technology, The University of College at Nairiyah, University of Hafr Albatin, Saudi Arabia.
¹² Department of Physics, College of Science, Jouf University, Sakaka 2014, Al-Jouf, Saudi Arabia.
¹³ Department of Physics, Riphah International University, Islamabad 44000, Pakistan. [email protected].

PMID: 39838855
DOI: 10.1039/d4cp04895d

Abstract

Halide perovskites are a class of materials with excellent potential for solar cell applications due to their excellent optical and electronic properties. In this study, strain-dependent physical properties of Sr₃NBr₃ perovskites are investigated and theoretical results are reported here. The structural properties indicate that Sr₃NBr₃ has a cubic structure. Calculation of the formation energy confirms the thermodynamic stability of Sr₃NBr₃ in the pristine state and under compressive and tensile strain. Phonon dispersion curves confirm the dynamic stability of Sr₃NBr₃, while its mechanical stability is verified through elastic constant calculations. The material exhibits anisotropy, which diminishes under tensile strain. Additionally, the band structure and density of states are analyzed to investigate the strain-induced changes in its electronic properties. The results show that pristine and strained Sr₃NBr₃ systems have semiconducting nature. The Sr₃NBr₃ material shows excellent optical absorption in the visible range. In the energy range of 10 eV to 13 eV (ultraviolet region), an excellent reflection of up to 70% is observed for Sr₃NBr₃. Besides, we studied different thermoelectric features to explore the thermoelectric properties of Sr₃NBr₃. A high power factor of 4.46 × 10¹¹ W m^-1 K^-2 s^-1 is found for the hole-doped system.