Calcium hafnate perovskite from an insulator to a semiconductor for photovoltaic and photocatalytic hydrogen production from water splitting applications

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X 2 TeY 6 ( X = Cs , Rb , and Y = I , Br , Dahbi1, Tahiri2, Bounagui3 et al. 2022Intl J of Energy Research60030View full textAdd to dashboardCite

“…The optical properties are the keys to investigate the inter‐band transitions of DPHs semiconductors for photovoltaic devices 5,14,15,55 . It is worth mentioning that the optical properties were performed using WC(GGA) + TB‐mBJ + SOC functional, due to its high precision in the determination of the band structures for X 2 TeY 6 (X = Cs and Rb; Y = I, Br, and Cl).…”

“…The optical properties are the keys to investigate the inter-band transitions of DPHs semiconductors for photovoltaic devices. 5,14,15,55 It is worth mentioning that the optical properties were performed using WC(GGA) + TB-mBJ + SOC functional, due to its high precision in the determination of the band structures for X 2 TeY 6 (X = Cs and Rb; Y = I, Br, and Cl). Furthermore, the complex dielectric functions (the real ε 1 (ω) and imaginary ε 2 (ω) parts) are calculated to determine the optical parameters of X 2 TeY 6 using Kramer-Kronig equation as described above.…”

“…12 On the other hand, the toxicity and the poor stability of Pb limit their commercialization. 1,[13][14][15] Accordingly, the Pb free perovskite solar cells with high PCE are needed. Otherwise, several attempts have been made in order to substitute Pb element by inorganic metal cation such as; silver (Ag), 16 titanium (Ti), 17 tin (Sn), 18,19 copper (Cu), 20 bismuth (Bi), 21 Palladium (Pd), 22 Selenium (Se), 23 and tellurium (Te).…”

“…Moreover, the high PCE of perovskite solar cells are composed of lead (Pb) which are rapidly enhanced from 3.8% in 2009 to 25.5 ± 0.8% in 2021 12 . On the other hand, the toxicity and the poor stability of Pb limit their commercialization 1,13‐15 . Accordingly, the Pb free perovskite solar cells with high PCE are needed.…”