Density Functional Theory and Optoelectronic Performance of Nitrogenous Cyclic Organic Compounds as Additives in Photoelectrochemical Cells (PECs)

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Chinese explanation / 中文解读

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Original abstract

Abstract Main challenges to commercializing photoelectrochemical cells (PECs) are their inefficient power conversion capability (η) and poor long-term reliability. This study investigates nitrogenous cyclic compounds as alternative electrolyte additives to enhance photocurrent generation and photovoltage, thereby improving the power conversion efficiency (η) of PECs. Synthesis of two 4,4ʼ-(2,2ʼ-oxybis(ethane-2,1-diyl)bis(oxy))bis(methylene)dibenzonitrile 1 and 4,4ʼ-(pyridine-2,6-diylbis(methylene)) bis(oxy)bis(methylene)dibenzonitrile 2 was performed under basic conditions. At the same time, N-(4-butylphenyl)-3,5-bis(trifloromethyl)benzamide 3 and 1-(3,5-bis(trifloromethyl) phenyl)-3-(4-butylphenyl)urea 4 underwent a coupling reaction. The effects of these nitrogenous cyclic compounds on the photovoltaic properties of PECs were examined by Impedance analysis, UV-Visible spectroscopy, and Light-current-voltage measurement. Additive 1 exhibits the highest ionic conductivity, 5.59 × 10-5 S cm-1, and narrows the TiO2 bandgap from 3.21 eV to 3.17 eV. The incorporation of nitrogen- and oxygen-containing functional groups in the additives enhanced ionic conductivity and slightly reduced the TiO2 bandgap. The PEC demonstrated a significant enhancement in photocurrent generation, achieving an optimum power conversion efficiency (PCE) of 1.8% under standard AM 1.5G solar illumination (100 mW/cm²).

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