Study of Titanium, Vanadium, Chromium and Manganese doped lead free double perovskites Cs2NaGaBr6 for potential solar cell

Abstract

Lead-free inorganic double perovskites are making notable progress in the field of solar cells and optoelectronic devices. Promising materials such as Cs2NaGaBr6 are emerging as competitive alternatives. This research work studied the structural, electronic, and optical properties of pristine Cs2NaGaBr6 and Vanadium (V), Titanium (Ti), Chromium (Cr), and Manganese (Mn), doped sample, applying density functional theory for our analysis. This study is the first theoretical exploration of the doped Cs2NaGaBr6 perovskites, uncovering extraordinary results. The study reveals that all versions with added impurities show enhanced optical absorption and high optical conductivity, covering wavelengths of the visible spectrum. The wide range of performance is especially important for optoelectronic applications since it indicates greater effectiveness in absorbing solar energy. The study analyzed the electronic properties of Cs2NaGaBr6 perovskites, revealing significant changes in the band gap for each doped variation. This allows for precise tuning of the band gap, enhancing solar energy absorption. The study also found a higher density of accessible electronic states around the fermi level in doped samples, indicating increased electrical and optical conductivity. The results suggest that doping can be used to customize and enhance optical and electronic properties, creating opportunities for advanced solar cells and sustainable energy solutions.