A comprehensive investigation of the Sr3AsX3 (X = F/Cl/Br) inorganic cubic perovskites' strain-induced structural, electronic, optical, and mechanical properties with solar cell applications

Avijit Ghosh; Mohammad Fokhrul Islam Buian; Nondon Lal Dey; Most Sadia Islam Ria; Abdullah Al Baki; Asif Ahammad Miazee; Nasser S Awwad; Rabiul Islam Chowdhury Robin; Hala A Ibrahium

doi:10.1039/d4cp03286a

A comprehensive investigation of the Sr₃AsX₃ (X = F/Cl/Br) inorganic cubic perovskites' strain-induced structural, electronic, optical, and mechanical properties with solar cell applications

Phys Chem Chem Phys. 2024 Oct 17;26(40):25890-25909. doi: 10.1039/d4cp03286a.

Authors

Avijit Ghosh¹, Mohammad Fokhrul Islam Buian², Nondon Lal Dey³, Most Sadia Islam Ria¹, Abdullah Al Baki⁴, Asif Ahammad Miazee⁵, Nasser S Awwad⁶, Rabiul Islam Chowdhury Robin⁷, Hala A Ibrahium⁸

Affiliations

¹ Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh. avijitghosheee@gmail.com.
² Department of Mechanical Engineering, Lamar University, Texas, USA.
³ Department of Physics, University of Louisiana at Lafayette, 104 E University Ave, Lafayette, LA 70504, USA.
⁴ Department of Electrical and Computer Engineering, Lamar University, Texas, USA.
⁵ Department of Computer Science, Maharishi International University, Iowa, USA.
⁶ Department of Chemistry, Faculty of Science, King Khalid University, PO Box 9004, Abha 61413, Saudi Arabia.
⁷ Department of Mechanical and Production Engineering, Ahsanullah University of Science and Technology, Dhaka-1208, Bangladesh.
⁸ Department of Biology, Faculty of Science, King Khalid University, PO Box 9004, Abha 61413, Saudi Arabia.

PMID: 39360932
DOI: 10.1039/d4cp03286a

Abstract

In comparison to the lead halide perovskites, nowadays, lead-free halide perovskites have demonstrated a number of benefits, including efficient optical absorption, increased stability, variable bandgap, excellent mobility of carriers, non-toxicity, abundant raw ingredients, and low manufacturing cost. The use of the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional inside the quantum espresso software allowed for a thorough examination of these materials, potentially leading to improvements in the development of ecologically acceptable and economically sustainable perovskite-based products. This work has extensively examined the effects of compressive and tensile strain on the structural, optical, and electronic characteristics of the inorganic cubic perovskite Sr₃AsX₃ (X = F, Cl, Br) with varying X anion using first-principles density-functional theory (FP-DFT). At the Γ point, the unstrained Sr₃AsF₃, Sr₃AsCl₃, and Sr₃AsBr₃ compounds have a direct bandgap of 1.68/2.50 eV, 1.65/2.47 eV, and 1.522/2.30 eV, respectively, from the PBE/HSE methods. A drop in bandgap values occurs when the X-anion switches from F to Cl to Br. Furthermore, the bandgaps of the three proposed structures show a minor increase in response to tensile strain and a decreasing prevalence in response to compressive strain. The optical properties, which include dielectric functions, absorption coefficient, and electron loss function, are consistent with the band characteristics of these components, all of which point to a significant capability for absorption in the visible region. The dielectric constants of Sr₃AsF₃, Sr₃AsCl₃, and Sr₃AsBr₃ are discovered to have peaks that, with compressive strain, redshift (move towards lower photon energy) and, under tensile strain, blueshift (move towards upper photon energy). In comparison to the compounds Sr₃AsF₃ and Sr₃AsCl₃, the parameters indicate that the material Sr₃AsBr₃ is more optically advantageous. The SCAPS-1D simulator was used to methodically examine the photovoltaic (PV) performance of novel cell topologies that included SnS₂ as an electron transport layer (ETL) and Sr₃AsF₃, Sr₃AsCl₃, and Sr₃AsBr₃ as absorbers and primarily 19.76, 19.89, and 20.89% PCE was achieved, respectively.