Abstract
Hybrid perovskites have demonstrated high stability and a promising optoelectronic performance for solar-cells. The quest over their functionalities beyond photo-voltaic applications is currently an important challenge. In this work, we have used density-functional theory to study hybrid perovskites. In particular, we have explored how atomic substitution could be used to design their optoelectronic properties. Under this approach, we have investigated the effect of changing the halogen atom (X = Cl, Br, I) on the structural, electronic, and optical properties of (C5H16NP) PbX4 hybrid perovskites. The electronic properties have been computed using hybrid functionals including the spin–orbit coupling, showing a good agreement with previous experiments. We have also shown that tuning the halogen atom changes the band gap, allowing us to find an optimal value for ultraviolet–visible devices. We will highlight the role of the octahedral [PbX6]2− units, chemical bonding, and non-covalent interactions on the structural stability and optoelectronic properties. This study reveals that halogen substitutions will infer enhanced resonances in the ultraviolet domain, making (C5H16NP) PbX4 good candidates for 2D/3D layered photo-responsive stacked devices.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
