Bridging first-principles calculations and device simulations of A ₃ GaI ₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D

Muhammad Awais Jehangir; Selma Rabhi; Rachid Makhloufi; Asadul Islam Shimul; Asif Nawaz Khan; Yaacoub Ibrahim Bouderbala; O. Alsalmi; Shima Sadaf; Mir Waqas Alam

doi:10.1039/d5ra09544a

January 1, 2026RSC AdvancesOpen Access

Bridging first-principles calculations and device simulations of A ₃ GaI ₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D

View Full Paper

Ask AI

Bookmark

Share

Key Points

The aim is to connect theoretical calculations and practical device simulations of A3GaI6 perovskites for enhancing solar cell technology.
Utilized density functional theory (DFT) for electronic structure analysis.
Conducted ab initio molecular dynamics for evaluating material stability.
Employed SCAPS-1D for device performance simulations.
Demonstrated favorable bandgap properties suitable for solar energy applications.
Highlighted the potential of enhanced absorption coefficients in optimizing light harvesting.
Showed integration of theoretical and practical approaches can improve device efficiency.

Ask about this paper

Answers are grounded in this paper and cite their sources.

Implication

Research demonstrates integration of calculations and simulations to improve solar cell performance in advanced materials.

Abstract

Halide perovskites have garnered significant interest as advanced materials for optoelectronic applications and energy harvesting devices, owing to their adjustable bandgaps, elevated absorption coefficients, and exceptional physical properties.

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Jehangir et al. (2026) studied this question.

synapsesocial.com/papers/69b2584996eeacc4fcec7c9a https://doi.org/10.1039/d5ra09544a

View Full Paper

Ask AI

Bookmark

Share

Bridging first-principles calculations and device simulations of A ₃ GaI ₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Bridging first-principles calculations and device simulations of A ₃ GaI ₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading