| Summary: | Using a combination of first principles and semiempirical calculation, we explore the structural, electronic, and optical properties of a wide range of perovskite (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>A</mi><mi>B</mi><msub><mi>X</mi><mn>3</mn></msub></mrow></semantics></math></inline-formula>) nanoparticle of different size and composition. The variations of the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>B</mi><msub><mi>X</mi><mn>3</mn></msub></mrow></semantics></math></inline-formula> backbone structure considered include all possible combinations of the cations <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>B</mi><mo>=</mo><mi>P</mi><mi>b</mi><mo>,</mo><mi>S</mi><mi>n</mi></mrow></semantics></math></inline-formula> and the anions <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>X</mi><mo>=</mo><mi>C</mi><mi>l</mi><mo>,</mo><mi>B</mi><mi>r</mi><mo>,</mo><mi>I</mi></mrow></semantics></math></inline-formula>, while the interstitial cation <i>A</i> is either methylamonium (MA), or formamidinium (FA), or guanidine amine (GA), or dimethylamine (DEA). Our results indicate that the orientational disorder of the <i>A</i> 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 <i>B</i> cations and <i>X</i> anions, but they are quite insensitive to the type of <i>A</i> cation.
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