Abstract
Significant interests have been drawn to organic–inorganic hybrid double perovskites towards the commercialization of Pb-free non-toxic perovskites because of their unique optoelectronic properties compared to their inorganic counterparts. In this study, the structural, electronic and optical properties, as well as stability, of (CsMA)NaSbX6(MA = methylammonium; X = Cl, Br, I) were investigated using first-principles density functional theory (DFT). Results of the DFT method reveal that the investigated compounds have tunable bandgaps, high absorption coefficients and high refractive indices. Our findings also show that the iodide-based compound, (CsMA)NaSbI6 shows superior optoelectronic properties compared to the bromide- and chloride-based compounds, (CsMA)NaSbBr6 and (CsMA)NaSbCl6. Specifically, results of the study predict the (CsMA)NaSbI6 organic–inorganic hybrid double perovskite to be a promising candidate for optoelectronic applications due to its high absorption coefficient (on the order of 106 cm−1), dielectric constant (approx. 4.43), and refractive index (2.83) as well as the high formation energy depicting its stability. These results can be utilized for synthesis of sustainable and non-toxic optoelectronic devices.
Highlights
As the quest for new affordable and more efficient materials for use in optoelectronic applications such as photovoltaics is increasing, Materials Scientists are pushing the spheres by modifying existing material systems or developing new ones entirely
To curb cost associated with the precursors, CuCl, AgCl and AuCl required for the synthesis of inorganic double perovskites (Volonakis et al, 2016), from which hybrid organic-inorganic double perovskites are formed, this study posits the investigation of (CsMA)NaSbX6 (X = Cl, Br, I) organic-inorganic hybrid double perovskites for optoelectronic applications by first principles density functional theory (DFT) method
These hybrid double perovskites were predicted to be of indirect band gap as their inorganic double perovskites, Cs2NaBX6(B = Bi, Sb; X = Cl, Br, I)(Shuai & Ma, 2016)
Summary
As the quest for new affordable and more efficient materials for use in optoelectronic applications such as photovoltaics is increasing, Materials Scientists are pushing the spheres by modifying existing material systems or developing new ones entirely. Of all reviewed hybrid double perovskites (Filip, Filip, & Volonakis, 2018; Meng et al, 2017; Ogunniranye, Atsue, & Oyewande, 2020), the use of a noble metal is paramount In these studies, Cu or Ag have been largely employed as B′′ site element, due to depletion of the copper ore (Rötzer & Schmidt, 2018) and the high cost of silver, the present work seeks to explore Na as a B′′ site element while investigating different combination to find suitable replacement for Pb in double perovskite and as such, establish the usability in different applications.
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