Documentary statementFigure S1 Illustrations of the identical surrounding of random selected molecules in the rubrene crystals.The derivation of eq. 8 Table S1 Computation details of internal reorganization energy (λ). E(neutral in neutral geometry), E*(neutral in ion geometry), E + (ion in ion geometry) and E + * (ion in neutral geometry) are in Hartree, and the VIP(vertical ionization potential) and λ are in eV.
A new SHG material, namely, Pb2(BO3)(NO3), which contains parallel π-conjugated nitrate and borate anions, was obtained through a facile hydrothermal reaction by using Pb(NO3)2 and Mg(BO2)2⋅H2O as starting materials. Its structure contains honeycomb [Pb2(BO3)]∞ layers with noncoordination [NO3](-) anions located at the interlayer space. Pb2(BO3)(NO3) shows a remarkable strong SHG response of approximately 9.0 times that of potassium dihydrogen phosphate (KDP) and the material is also phase-matchable. The large SHG coefficient of Pb2(BO3)(NO3) arises from the synergistic effect of the stereoactive lone pairs on Pb(2+) cations and parallel alignment of π-conjugated BO3 and NO3 units. Based on its unique properties, Pb2(BO3)(NO3) may have great potential as a high performance NLO material in photonic applications.
The microstructures of photo‐ and counter‐electrodes play critical roles in the performance of dye‐sensitized solar cells (DSSCs). In particular, various interfaces, such as fluorinated‐tin oxide (FTO)/TiO2, TiO2/TiO2, and TiO2/electrolyte, in DSSCs significantly affect the final power conversion efficiency (PCE). However, research has generally focused more on the design of various nanostructured semiconducting materials with emphasis on optimizing chemical or/and physical properties, and less on these interface functionalizations for performance improvement. This work explores a new application of graphene to modify the interface of FTO/TiO2 to suppress charge recombination. In combination with interfaces functionalization of TiO2/TiO2 for low charge‐transport resistance and high charge‐transfer rate, the final PCE of DSSC is remarkably improved from 5.80% to 8.13%, achieving the highest efficiency in comparison to reported graphene/TiO2‐based DSSCs. The method of using graphene to functionalize the surface of FTO substrate provides a better alternative method to the conventional pre‐treatment through hydrolyzing TiCl4 and an approach to reduce the adverse effect of microstructural defect of conducting glass substrate for electronic devices.
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