Fundamental first-principles basis for stability and optoelectronic characteristics in lead-free Mg 3 PCl 3 perovskite
Amel Azazia, Md. Habibur Rahmanb, Md. Azizur Rahmanb, Amnah Mohammed Alsuhaibanic, Moamen Salah El-Deen Refatd, Mohamed Benghaneme, S AlFaifyf, Noureddine Elboughdirig
- aDepartment of Physical Sciences/Physics Division, College of Science, Jazan University, P. O. Box 114, Jazan 45142, Saudi Arabia
- bDepartment of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh
- cDepartment of Sports Health, College of Sport Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia
- dDepartment of Chemistry, College of Science, Taif University, P. O. Box 11099, Taif 21944, Saudi Arabia
- ePhysics Department, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia
- fDepartment of Physics, College of Sciences, King Khalid University, P. O. Box 960, AlQura’a, Abha 61421, Saudi Arabia
- gChemical Engineering Department, College of Engineering, University of Ha’il, P. O. Box 2440, Ha’il 81441, Saudi Arabia
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Abstract
In this study, a comprehensive first-principles investigation based on Density Functional Theory (DFT) is performed to explore the structural, electronic, mechanical, vibrational, and optical properties of the lead-free perovskite Mg 3 PCl 3 . The optimized lattice parameter (a = 5.24 Å) shows good agreement with previously reported data. The calculated elastic constants satisfy the Born stability criteria, confirming the mechanical stability of the material, while phonon dispersion analysis reveals the absence of imaginary frequencies, indicating dynamical stability. Electronic band structure analysis demonstrates that Mg 3 PCl 3 is a direct bandgap semiconductor with a bandgap of 2.28 eV at the [Formula: see text]-point. Charge density analysis suggests predominantly ionic bonding characteristics. Furthermore, carrier transport analysis indicates relatively low effective masses and favorable electron mobility, which facilitate efficient charge transport and reduced recombination losses. Optical properties reveal a moderate static dielectric constant ([Formula: see text]) along with strong optical absorption in the visible region, highlighting its suitability for photovoltaic applications. Overall, these findings suggest that Mg 3 PCl 3 is a promising candidate for next-generation lead-free solar cells and optoelectronic devices.