Citation

Khan, Muhammad Yar and Jehangir, Muhammad Awais and Lee, It Ee and Wali, Qamar and Usman, Tariq and Xiaojie, Li and Al Souwaileh, Abdullah (2025) First-principles study of XSrBr3 (X = Li, K, Ag) halide perovskites for solar-blind photodetector applications. Chemical Physics Impact, 11. p. 100933. ISSN 2667-0224

Text First-principles study of XSrBr3 (X = Li, K, Ag) halide perovskites for solar-blind photodetector applications.pdf - Published Version Restricted to Repository staff only Download (4MB)

Abstract

We conducted DFT calculations using FP-LAPW method to explore the electrical, optical, and elastic properties of XSrBr₃ (X = Li, K, Ag) perovskites. For structural optimization, Birch-Murnaghan equation of state is used, which confirmed that these compounds crystallize in a cubic structure. Structural stability was validated through tolerance and octahedral factors, as well as formation energies, while phonon dispersion and Gibbs free energy confirmed their dynamic stability. TB-mBJ-GGA approximation are used to precisely determine the band structures of these compounds and it reveals that all three i.e., (LiSrBr3, 6.31 eV), (KSrBr3, 6.59 eV), and (AgSrBr3, 4.17 eV) are indirect band gaps at the M-Γ high-symmetry points, respectively. IRelast package in WIEN2K are used to assess the elastic responses and it was found all three compounds demonstrated mechanical stability and elastic anisotropy. However, LiSrBr3 and KSrBr3 exhibited brittle behavior, while AgSrBr3 is ductile. In the optical domain, we examined the absorption coefficient, refractive index (n(ω)), reflectivity, and optical conductivity across an energy range of 0 to 12 eV, shedding light on how these materials interacted with different photon energies. Based on the findings, the halide perovskites XSrBr₃ (X = Li, K, Ag) exhibited excellent optical properties, making them strong candidates for solar-blind applications such as UV photodetectors, deep UV-LEDs, and high-frequency systems.

Item Type:	Article
Uncontrolled Keywords:	Solar energy
Subjects:	T Technology > TD Environmental technology. Sanitary engineering > TD194-195 Environmental effects of industries and plants
Divisions:	Faculty of Artificial Intelligence & Engineering (FAIE)
Depositing User:	Ms Rosnani Abd Wahab
Date Deposited:	30 Sep 2025 04:07
Last Modified:	05 Oct 2025 05:20
URII:	http://shdl.mmu.edu.my/id/eprint/14564

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