Abstract
Using a combination of first principles and semiempirical calculation, we explore the structural, electronic, and optical properties of a wide range of perovskite (ABX3) nanoparticle of different size and composition. The variations of the BX3 backbone structure considered include all possible combinations of the cations B=Pb,Sn and the anions X=Cl,Br,I, while the interstitial cation A is either methylamonium (MA), or formamidinium (FA), or guanidine amine (GA), or dimethylamine (DEA). Our results indicate that the orientational disorder of the A moieties may affect the structural and electronic properties of the NPs while the optical properties exhibit a clear dependence on the NPs’ size and the types of B cations and X anions, but they are quite insensitive to the type of A cation.
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8 articles.
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