A-site cation engineering of lead-free M 2 NiCl 6 (M = Na, K, Cs) vacancy-ordered double perovskites: first-principles insights into stability, band-gap tuning, excitonic behavior, and optical response
Year: 2026
Type: article
Abstract: , respectively. PDOS analysis shows that Ni-3d and Cl-3p states dominate the band edges, while enhanced Cs-4p hybridization narrows the band gap. Strong visible-to-near-infrared absorption, low reflectivity, and tunable optical conductivity suggest promising potential for photovoltaic, photodetector, and optoelectronic applications.
Source: RSC Advances
DOI: 10.1039/d6ra08772h
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,042
Funder: Umm Al-Qura University
Award: G9001166551
OpenAlex ID: W7221069228