First-principles investigation of Be
                    <sub>3</sub>
                    PX
                    <sub>3</sub>
                    (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretica

doi:10.1039/d6ra07251h

DOI: 10.1039/d6ra07251h ISSN: 2046-2069

First-principles investigation of Be ₃ PX ₃ (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretica

Md. Hasan Mia, Khadija Akter, A. Arunkumar, S. AlFaify, Mohd. Ali Ashraf Munna, Md. Zahid Hasan

Halogen substitution in Be ₃ PX ₃ systematically narrows the band gap from F → Br. Be ₃ PC1 ₃ stands out for visible/solar optoelectronic response, while Be ₃ PF ₃ shows the most favorable redox alignment for photocatalytic water splitting.

Outline

First-principles investigation of Be ₃ PX ₃ (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretica

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First-principles investigation of Be 3 PX 3 (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretica

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First-principles investigation of Be ₃ PX ₃ (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretica