Performance enhancement of catechin-graphene quantum dot nanocomposites functionalized with carboxyl and doped/decorated with boron towards dye-sensitized solar cell applications: DFT and TD-DFT calculations

Alsmani, Nuha A.; Al−Qurashi, Ohoud S.; Wazzan, Nuha

doi:10.1016/j.jmgm.2023.108427

Cited by 12 publications

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“…In our estimation, the Boltzmann constant K B = 8.617 × 10 –5 eV K –1 , the temperature T = 300 K, and the electron density of accessible states N CB = 7 × 10 20 cm –3 . The energy gaps can be determined by the following expressions normalΔ E L = E normalL normalU normalM normalO .25em ( d y e ) − E normalC normalB .25em ( T i O 2 ) normalΔ E H = E normalr normale normald normalo normalx .25em ( normalI − / normalI 3 − ) − E normalH normalO normalM normalO .25em ( d y e ) normalΔ E normalH normalL = E normalL normalU normalM normalO − E normalH normalO normalM normalO …”

Section: Methodsmentioning

confidence: 99%

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Performance Evaluation of Natural Dye-Sensitized Solar Cells: A Comparison of Density Functional Theory and Experimental Data on Chlorophyll, Anthocyanin, and Cocktail Dyes as Sensitizers

Hussain,

Jalali,

Maftoon-Azad

et al. 2024

ACS Appl. Electron. Mater.

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Dye-sensitized solar cells (DSSCs) have emerged as a promising thirdgeneration photovoltaic technology due to their low-cost fabrication, flexibility, reduced energy payback time, and better performance under diffuse light conditions. Natural pigments offer an environmentally and economically superior alternative to traditional synthetic dyes, which often require a complex synthesis and can be toxic. In this study, we assessed the potential of natural dyes extracted from Syzygium cumini and Malva verticillata at two different pH levels as individual and cosensitizers in DSSCs. The characteristic properties such as absorption, size distribution, and emission of the pigments were studied by using various analytical techniques, including UV−vis spectroscopy, Fourier-transform infrared (FTIR), zeta potential measurement, and dynamic light scattering. This technique helped deposit a thin TiO 2 layer uniformly on the substrate. Additionally, theoretical calculations using density functional theory (DFT) and time-dependent DFT were performed to investigate the electronic and optical properties of dyes. Following validation with experimental UV and FTIR data, the model was employed to predict other cell properties of chlorophyll b, anthocyanidin, and their cocktail and compared with experimental observations. The results indicated that mostly acidified dyes and their combinations exhibited improved light absorption capabilities, enhanced intramolecular charge transfer properties, a reduced energy gap, and increased J SC . Antho/Chl at pH 3 and Chl at pH 3 led to improved photovoltaic performance, as experimentally demonstrated. However, power conversion efficiencies of dyes were theoretically up to 60−63% greater than experimental results. Predictively, antho/Chl pH 3 displayed a higher power conversion efficiency of 4.22%, which is achieved with a V OC and a J SC of over 0.991 eV and 1.536 mA/cm 2 , respectively.

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