Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

Abstract

Four novel reactive azo-dyes were experimentally synthesized from p-aminobenzaldehyde, 4-amino-3-nitrobenzaldehyde, and aniline through series of condensation and coupling reactions, and their properties were assessed for possible application in dye-sensitized solar cells.

Experimental Investigations of AlMg3 Components with Polyurethane and Graphene Oxide Nanosheets Composite Coatings, after Accelerated UV-Aging

“…The graphite oxide GON has been modelled and optimized using density functional theory (DFT) with the Becke, three-parameter, Lee–Yang–Parr (B3LYP) functional and, the 6-31G(d,p) basis set level of theory, using the Jaguar module of the Schrödinger package [ 68 ]. These quantum chemical methods are extensively used to study physicochemical properties and to predict the adsorption centres of the GON responsible for the interaction with the metal surface [ 69 , 70 , 71 , 72 ]. In addition to the E HOMO (energy of the highest occupied molecular orbital) and the E LUMO ( energy of the lowest unoccupied molecular orbital) values, the DFT simulations make it possible to estimate other parameters, using Koopman’s theorem [ 73 , 74 ], such as: the energy gap (ΔE = E LUMO − E HOMO ), the electron affinity (A = −E LUMO ), the ionization potential (I = −E HOMO ), the electronic hardness of the molecule (η = (I − A)/2), the global softness of the molecule (σ = 1/2η), the electronegativity of the molecule (χ = (I + A)/2), and the chemical potential of the molecule (μ = −(I + A)/2).…”

Understanding the Electronic Interactions, Vertical Excitation Analysis, and the Photovoltaic Properties of 5-(2-ethylhexyl)-1,3-di(furan-2-yl)-4H-thieno[3,4-c]pyrrole-4,6-dione

“…Potential energy distribution (PED) analysis was performed to achieve the FT-IR absorption parameters [38][39]. Other electronic property determinations like natural bonding orbital (NBO) analysis [40] and vertical excitation analysis of the first 5 excitations of FTPF are also pivotal in this study, so as to register the important intra-monomer, hence polymeric electronic transitions of our titled molecule [21][22][23]. The electronic excitations and oscillator strength parameters obtained from the UV-vis calculations were employed for the investigation of the photovoltaic properties.…”

“…FMO analysis is an important approach to the study of potential materials for electronic applications, it does not only expose the energies of molecular orbitals, but also explain the distributions of these orbitals around the molecular system [22,23]. For an appreciable knowledge on the electronic excitation properties of FTPF, the HOMO-2, HOMO-1, HOMO, LUMO, LUMO+1 and LUMO+2…”

“…The D-A-D systems are classified by high conjugated bonding systems which allow strong electronic transitions. Dyes are other category of organic materials applied in photovoltaics, due to their high π-electron conjugations, leading to great electronic excitations and transitions [21][22][23]. These systems are characterized with low HOMO/LUMO energy gap, which gives insight into why these molecules act as semiconductors [24].…”

Insights from Density Functional Theory on the Feasibility of Modified Reactive Dyes as Dye Sensitizers in Dye-Sensitized Solar Cell Applications

“…The dye sensitizer is a significant and interesting part of DSSC to advance performance [23]. Among various dyes that are currently being explored for DSSC applications, reactive dyes, a family of anionic dyes, are promising candidates to design highly efficient photoanodes due to their small HLG (difference between the energies of highest occupied molecular orbitals, HOMO, and lowest unoccupied molecular orbitals, LUMO energies) leading to easier electron transportability [24][25][26][27]. Anionic dyes exhibit charge accretion regions, indicating the possibility of their ability to act as donors.…”