Single CsPbBr3 Perovskite Microcrystals: From Microcubes to Microrods with Improved Crystallinity and Green Emission.

All-inorganic perovskite materials are promising in optoelectronics, but their morphology is a key parameter for achieving high device efficiency. We prepared CsPbBr3 perovskite microcrystals with different shapes grown directly on planar substrate by conventional drop casting. We observed the formation of CsPbBr3 microcubes on bare indium tin oxide (ITO)-coated glass. Interestingly, with the same technique, CsPbBr3 microrods were obtained on (3-Aminopropyl) triethoxysilane (APTES)-modified ITO-glass, which we ascribe to the modification of formation kinetics. The obtained microcrystals exhibit an orthorhombic structure. A green photoluminescence (PL) emission is revealed from the CsPbBr3 microrods. Contact angle measurements, Fourier-transform infrared and PL spectroscopies confirmed that APTES linked successfully to the ITO-glass substrate. We propose a qualitative mechanism to explain the anisotropic growth. The microrods exhibited improved PL and a slower PL lifetime compared to the microcubes, likely due to the diminished occurrence of defects. This work demonstrates the importance of the substrate surface to control the growth of perovskite single crystals and to boost the radiative recombination in view of high-performance optoelectronic devices.

Exploration of intramolecular charge transfer in para-substituted nitrobenzofurazan: Experimental and theoretical analyses.

The present work aims at exploring the high electrophilic character of 4-chloro-7-nitrobenzo-2-oxa-1,3-diazole (NBD-Cl) toward the morpholine group by an SNAr reaction in acetonitrile or water (thereafter referred to as NBD-Morph). The electron-donating ability of the morpholine causes intra-molecular charge transfer (ICT). In this report, we present a comprehensive study on the optical characteristics using UV-Vis, photoluminescence (cw-PL) and its time-resolved (TR-PL) to determine the properties of the emissive intramolecular charge transfer (ICT) in the NBD-Morph donor-acceptor system. An exhaustive theoretical investigation utilizing the density functional theory (DFT) and its extension TD-DFT methods is an essential complement of experiments to rationalize and understand the molecular structure and related properties. The findings from QTAIM, ELF, and RDG analyses establish that the bonding between morpholine and NBD moieties is of the electrostatic or hydrogen bond type. In addition, the Hirshfeld surfaces have been established to explore the types of interactions. Further, the non-linear optical (NLO) responses of the compound have been examined. The structure-property relationships obtained through the combined experimental and theoretical offer valuable insights for designing efficient NLO material.