Structural, mechanical, optoelectronic properties of AgMgX3 (X=F, Cl, and Br) perovskites: DFT calculations DOI
Y. Selmani, L. Bahmad

Modern Physics Letters B, Journal Year: 2025, Volume and Issue: unknown

Published: April 9, 2025

The search for new materials with attractive properties is crucial to the technological development of optoelectronic applications, including photovoltaic solar cells, photodetectors and light-emitting diodes. Using density functional theory (DFT), structural, elastic, electronic, optical, phonon cubic halide perovskites AgMgX 3 (X[Formula: see text]F, Cl, Br) have been investigated in this work. structural study showed that equilibrium lattice constants AgMgF , AgMgCl AgMgBr are 4.01[Formula: text]Å, 4.95[Formula: 5.30[Formula: respectively. Meanwhile, thermodynamic stability these has confirmed by calculated formation energy values. In addition, electronic a semiconducting character three studied compounds, an indirect bandgap (M − [Formula: text] 1.95, 1.71, 0.88[Formula: text]eV elastic revealed mechanical considered materials, as well their ductile nature anisotropic characteristics. Furthermore, optical results absorb visible ultraviolet radiations, making them suitable applications.

Language: Английский

Structural, mechanical, optoelectronic properties of AgMgX3 (X=F, Cl, and Br) perovskites: DFT calculations DOI
Y. Selmani, L. Bahmad

Modern Physics Letters B, Journal Year: 2025, Volume and Issue: unknown

Published: April 9, 2025

The search for new materials with attractive properties is crucial to the technological development of optoelectronic applications, including photovoltaic solar cells, photodetectors and light-emitting diodes. Using density functional theory (DFT), structural, elastic, electronic, optical, phonon cubic halide perovskites AgMgX 3 (X[Formula: see text]F, Cl, Br) have been investigated in this work. structural study showed that equilibrium lattice constants AgMgF , AgMgCl AgMgBr are 4.01[Formula: text]Å, 4.95[Formula: 5.30[Formula: respectively. Meanwhile, thermodynamic stability these has confirmed by calculated formation energy values. In addition, electronic a semiconducting character three studied compounds, an indirect bandgap (M − [Formula: text] 1.95, 1.71, 0.88[Formula: text]eV elastic revealed mechanical considered materials, as well their ductile nature anisotropic characteristics. Furthermore, optical results absorb visible ultraviolet radiations, making them suitable applications.

Language: Английский

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