Hybrid organic-inorganic perovskites (HOIP) have developed to become a highly promising type of solution-processable direct-bandgap semiconductors which have exhibited increasingly high solar conversion efficiencies, 20.1%, due to their outstanding charge carrier mobilities. Furthermore, HOIP’s exhibit superior optical properties due to their relatively high photoluminescence quantum efficiency, high brightness emission, and their highly tunable band gaps. In this study, we sought to investigate and compare the role of aliphatic spacers with that of aromatic ones, as well as their respective quantities, with regards to tuning the band gap of multidimensional HOIP’s as well how these factors contribute to their formation energies. We utilized density functional theory, namely using the generalized gradient approximation with the Perdew-Burke-Ernzerhoff (GGA-PBE), to predict the emission of a number of HOIPs with the goal of achieving reliable tunability of band-gap with a high photoluminescence intensity. With this approach, we can reach a desirable emission with a mixed organic spacer system.

Quasi-2D MLH perovskites: DFT modeling approach

2019 Spring National Meeting

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