A study of the optical band gap of zinc phthalocyanine nanoparticles using UV–Vis spectroscopy and DFT function

Abstract

In the present work, we used the ultravioletVisible (UV-Vis) spectroscopy technique to find the optical band gap of zinc phthalocyanine nanoparticles (ZnPc-NP) experimentally. Moreover, we used a time-dependent density functional theory (TDDFT) to simulate the UV-Vis absorption spectrum of ZnPc molecule in gas and solution phases. The ZnPc-NP absorption spectrum shows a shift toward higher energies compared to the bulk ZnPc. The simulated UV-Vis and the experimental nanoparticle's spectrum were found to have a good agreement. The ZnPc energy band gap from the DFT calculations shows how it's possible to get wider range of energy band gap for the ZnPc. The ZnPc-NP's size and shape were examined using the transmission electron microscope (TEM).

Dielectric Dispersion at the Mn/ZnPc Interfaces

“…The values of the critical energies being 2.95 and 1.60 eV are comparable with the values reported as 3.13, 2.97, and 1.55 eV, respectively, which are reported for ZnPc nanoparticles in the respective B‐ and Q‐bands. These nanoparticles exhibited sizes of 6.5 nm . The critical energy value being 2.49 eV is previously observed as an energy bandgap in MnPc thin films .…”

Sensing Behavior of Metal-Free Porphyrin and Zinc Phthalocyanine Thin Film towards Xylene-Styrene and HCl Vapors in Planar Optical Waveguide

“…The strong Q band of ZnPc, relative to the electronic transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO), is red-shifted and strongly decreased in intensity. The red shift to 690 nm (Δλ = 21 nm), compared to the monomeric state in solution (669 nm), indicates the formation of J-aggregates [ 33 ].…”

Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics

“…Using the PBE functional, a bandgap of 1.7 eV is calculated for ZnPc molecule, which is close to 2.0 eV energy gap obtained by Amin et al 57 and Biancardi et al 29 using hybrid functionals, and to that measured experimentally. 29,58 According to Fermi's Golden Rule (FGR), the ET rates are proportional to the density of acceptor states at the energy of the donor state. Applied to the present system, the LUMO and LUMO+1 states of ZnPc act as the donor states.…”