Structural and Electronic Properties of Small Perovskite Nanoparticles of the Form <i>ABX</i>₃ (<i>A</i> = <i>MA</i>, <i>DEA</i>, <i>FA</i>, <i>GA</i>, <i>B</i> = <i>Pb</i>, <i>Sn</i>, <i>X</i> = <i>Cl</i>, <i>Br</i>, <i>I</i>)

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.

Keywords

• halide perovskites
• perovskite nanoparticles
• electronic structure
• optical properties
• density functional theory
• time–propagation TDDFT