Impact of doping and hydrostatic pressure on structural, electronic, optical, and mechanical properties of novel double halide perovskite Cs₂LiGaBr₆

Abstract

The emergence of lead-free halide double perovskites exhibiting bandgaps within the visible spectrum represents a substantial advancement in engineering environmentally benign perovskite solar cells. In this work, we investigated the structural, optical, electronic, and mechanical properties of Cs-based lead-free Cs₂LiGaBr₆ double halide perovskites with Mn and Cr doping under hydrostatic pressure ranging from 2 to 80 GPa using density functional theory (DFT). The introduction of dopants consistently alters the lattice parameters because of the mismatch in atomic radii, whereas increasing the pressure leads to a reduction in these constants. All the studied Cs₂LiGaBr₆ compounds exhibited direct band gaps, which increased slightly with doping. This is attributed to the modulation of electronic states by dopant-related defect levels. The bandgap variation under pressure is primarily attributed to changes in the quantum confinement effects induced by compressive strain. Analysis of the density of states and optical properties revealed enhanced absorption in the visible spectrum for the doped compositions, and in the UV spectrum under pressure. The study of mechanical stability confirms the ductile nature of both the doped and pristine compounds under pressure, underscoring their suitability for thin film production. This study contributes to the understanding of sustainable alternatives for perovskite optoelectronic applications, emphasizing Cs₂LiGaBr₆'s potential under diverse conditions and dopant influences.

Keywords

DFT / Double halide perovskite / Solar cell / Electronic properties / Optical properties / Mechanical properties

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

CRediT authorship contribution statement

Dholon Kumar Paul: Writing - review & editing, Writing - original draft, Visualization, Software, Methodology, Formal analysis, Data curation, Conceptualization. Wajiha Tarannum Chaudhry: Writing review & editing, Visualization, Validation, Formal analysis, Data curation. S M Naimul Mamun: Writing - review & editing, Validation, Investigation, Formal analysis. M.L. Rahman: Writing - review & editing, Validation, Supervision, Project administration, Methodology, Funding acquisition, Formal analysis. A F M Yusuf Haider: Writing - review & editing, Validation, Supervision, Project administration. Firoze H. Haque: Writing - review & editing, Validation, Supervision, Resources, Project administration, Funding acquisition, Conceptualization.

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