DFT insights on the chloride double perovskites X2AuBiCl6 (X = K, Rb, and Cs) with semiconductor nature for PV and optoelectronic applications DOI
M. Musa Saad H.-E.,

B. O. Alsobhi

Computational Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. e01040 - e01040

Published: April 1, 2025

Language: Английский

Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties DOI
Redi Kristian Pingak, Zakarias Seba Ngara, Albert Zicko Johannes

et al.

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 40, P. e00928 - e00928

Published: June 18, 2024

Language: Английский

Citations

9
Computational Insights into the Structural and Optical Properties of Ag-Based Halide Double Perovskites DOI Creative Commons
David F. Macías-Pinilla, Francesco Giannici

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Lead-free halide double perovskites (HDP) have attracted enormous attention in recent years due to their low toxicity, excellent stability, tunable optical properties, and extensive range of compositional possibilities they present. In the very broad HDP family, Ag-based materials are particular interest easy synthesis, stability light moisture, interesting especially form nanocrystals. Given large space, theoretical studies play a crucial role providing insights into most promising dopant possible defect interactions guide synthesis explain properties. this review, we discuss works on with an emphasis density functional theory (DFT) calculations. The computational methods tools evaluated, assessing relative strengths limitations ability clarify experimental results. We focus specifically how lattice defects influence structure properties HDP, including thermodynamic band gap tuning, photoluminescence.

Language: Английский

Citations

1
First-Principles Predictions of Structural, and Optoelectronic Properties of Lead-Free Halide Double Perovskites Cs2aginbr6: Effects of Biaxial Strain and Chlorine Substitution DOI
K. Said,

Jihane ZNAKI,

Fatima Zahra ZNAKI

et al.

Published: Jan. 1, 2025

Language: Английский

Citations

0
Computational investigation of newly proposed double halide perovskites Cs2GaBiX6 (X = Cl, Br and I) with enhanced optoelectronic properties for green energy harvesting and photocatalytic applications DOI
M. Shakil‎, Farah Naz, S. Yasin

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112638 - 112638

Published: Feb. 1, 2025

Language: Английский

Citations

0
Investigation of Double Halide Perovskites Materials Rb2AgMCl6 (M = As, Co, Rh) for Their Electronic, Optoelectronic, and Thermoelectric Properties DOI
Nisha Choudhary, Kishor Kumar, Jagrati Sahariya

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 29, 2025

Language: Английский

Citations

0
DFT insights on the chloride double perovskites X2AuBiCl6 (X = K, Rb, and Cs) with semiconductor nature for PV and optoelectronic applications DOI
M. Musa Saad H.-E.,

B. O. Alsobhi

Computational Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. e01040 - e01040

Published: April 1, 2025

Language: Английский

Citations

0