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<p>This research utilizes first-principles density-functional theory (FP-DFT) and provides a comprehensive analysis of Mg<sub>3</sub>NCl<sub>3</sub> inorganic halide perovskites’ structural, electrical, mechanical, and optical properties. This investigation advances our understanding of the physical properties of Mg<sub>3</sub>NCl<sub>3</sub>, along with the influence of spin-orbital coupling (SOC) and strain effect. Mg<sub>3</sub>NCl<sub>3</sub> has a thermodynamically stable crystal structure, which is confirmed by the positive phonon frequencies. The planar Mg<sub>3</sub>NCl<sub>3</sub> molecule presents an indirect bandgap, E<sub>g</sub> of 2.305&#xa0;eV (PBE) without SOC, which reduces to 2.262&#xa0;eV (PBE) at the Γ and R-point due to subjective SOC effects, while demonstrating E<sub>g</sub> expansion with compressive strain and contraction while the strain is tensile. The changes in the E<sub>g</sub> further modify the optical features, which are assessed by evaluating dielectric functions, absorption, extinction coefficient, reflectivity, refractivity, and loss function. The E<sub>g</sub> reduced to 1.271&#xa0;eV without SOC and 1.204&#xa0;eV with SOC at + 6% strain, which enhances the exceptional optical properties by shifting them towards the visible range with improved optical responses that render them particularly suitable for photovoltaic and optoelectronic applications. Mg<sub>3</sub>NCl<sub>3</sub> exhibits excellent mechanical stability, with a high elastic constant and moduli, highlighting its strength and rigidity. Its mechanical properties improve under compressive strain, while they experience a slight decrease under tensile strain. The material is also ductile and anisotropic in response to different types of strain. Additionally, its thermal properties indicate that it can withstand high temperatures. These findings suggest that Mg<sub>3</sub>NCl<sub>3</sub> holds great promise as a cost-effective, high-performance, and non-toxic material for use in electrical devices, particularly in applications like solar cells and photovoltaic technology.</p>

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First principles analysis of strain effects on the physical properties of Mg3NCl3 perovskite for enhanced optoelectronic applications

  • 期刊论文

  • 发表日期：

    2025年11月29日

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  • I. K. Gusral Ghosh Apurba,
  • Md Rasidul Islam,
  • Md. Amimul Ihsan,
  • Md Adil Hossain,
  • Jehan Y. Al-Humaidi,
  • Sobhi M. Gomha,
  • Md Masud Rana

摘要

This research utilizes first-principles density-functional theory (FP-DFT) and provides a comprehensive analysis of Mg3NCl3 inorganic halide perovskites’ structural, electrical, mechanical, and optical properties. This investigation advances our understanding of the physical properties of Mg3NCl3, along with the influence of spin-orbital coupling (SOC) and strain effect. Mg3NCl3 has a thermodynamically stable crystal structure, which is confirmed by the positive phonon frequencies. The planar Mg3NCl3 molecule presents an indirect bandgap, Eg of 2.305 eV (PBE) without SOC, which reduces to 2.262 eV (PBE) at the Γ and R-point due to subjective SOC effects, while demonstrating Eg expansion with compressive strain and contraction while the strain is tensile. The changes in the Eg further modify the optical features, which are assessed by evaluating dielectric functions, absorption, extinction coefficient, reflectivity, refractivity, and loss function. The Eg reduced to 1.271 eV without SOC and 1.204 eV with SOC at + 6% strain, which enhances the exceptional optical properties by shifting them towards the visible range with improved optical responses that render them particularly suitable for photovoltaic and optoelectronic applications. Mg3NCl3 exhibits excellent mechanical stability, with a high elastic constant and moduli, highlighting its strength and rigidity. Its mechanical properties improve under compressive strain, while they experience a slight decrease under tensile strain. The material is also ductile and anisotropic in response to different types of strain. Additionally, its thermal properties indicate that it can withstand high temperatures. These findings suggest that Mg3NCl3 holds great promise as a cost-effective, high-performance, and non-toxic material for use in electrical devices, particularly in applications like solar cells and photovoltaic technology.