Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Abstract

The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with J s c of 5.480 mA·cm−2, V o c of 0.582 V, η of 2.151% larger than R with J s c of 1.826 mA·cm−2, V o c of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( λ h / λ e ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( μ n o r m a l ) were calculated, and the shift of conduction band edge of a semiconductor (ΔECB) has been analyzed, which has a close relationship with J s c and V o c . The results demonstrated that, due to the higher LHE, τ, μ n o r m a l , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.

Substitution Effects on the Optoelectronic Properties of Coumarin Derivatives

“…Therefore, the principal objective of this work was to investigate the structure, electronic and optical properties of these same derivatives (Figure 1), in order to establish the relationship between the chemical substitutions and computed molecular properties to aid in the design of materials with potential optoelectronic applications [26]. To do so, we employed density functional theory (DFT) [27], by far the most popular quantum mechanical method to calculate the structure and electronic properties of the molecules [28][29][30]. A detailed computational investigation was performed on the four coumarin-derivatives, which were selected on the basis of their enzyme inhibition capability [13].…”

“…Several computational DFT studies have investigated molecular properties of coumarin derivatives for applications such as optoelectronics [26,32], solar cells [7,[33][34][35][36], fluorescent dyes and lasers [7,37]. To do so, we employed density functional theory (DFT) [27], by far the most popular quantum mechanical method to calculate the structure and electronic properties of the molecules [28][29][30]. A detailed computational investigation was performed on the four coumarin-derivatives, which were selected on the basis of their enzyme inhibition capability [13].…”

Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

“…[ 69 ] and Zhao et al. [ 70 ], electrodonating power ( ) and electroaccepting power ( ) of a molecule can be determined following Eqs. (9) and (10) respectively; …”

Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study

“…One challenge is to determine theoretically the electron injection, dye regeneration and charge collection efficiencies. The charge collection efficiency, η cc , can be considered the same for different dyes [82], as it reflects the electron diffusion through TiO 2 and the charge transfer at the interface with the conducting oxide. The injection efficiency depends on the driving force, ∆G inj , with claims that for large values it tends to 1 [82].…”

“…The charge collection efficiency, η cc , can be considered the same for different dyes [82], as it reflects the electron diffusion through TiO 2 and the charge transfer at the interface with the conducting oxide. The injection efficiency depends on the driving force, ∆G inj , with claims that for large values it tends to 1 [82]. In many cases, simplifying assumptions are made, for instance, claiming that the maximum photocurrent can be obtained if the efficiencies in Equation (6) were equal to 1 [78].…”