Optimized optoelectronic properties of electron transport materials for dye-sensitized solar cell

Abstract

The past decade has witnessed significant progress in dye-sensitized solar cells (DSSCs) due to attractive power conversion efficiencies (PCEs), low toxicity, roll-to-roll compatibility, and versatility. As a result, significant strides have been made in developing high-perfonnance DSSCs for the Internet of Things (IoT), highly integrated microelectronics, light-emitting diodes, and portable power supplies, among other emerging applications. Concurrently, fundamental studies have been conducted to elucidate the underlying electronic, chemical, and physical properties of isolated components of DSSCs from both theoretical and experimental perspectives. In this roadmap, this study optimized electron transport materials using density functional theory (DFT) formalism and numerical simulation methods to investigate the optoelectronic and photovoltaic characteristics of simulated solar cell models. One-dimensional solar cell capacitance simulator (SCAPS-1D) and Gaussian 09w SCAPS-1D program were used to study the solar cell configuration FTO/ZnOS/N 719 dye/CuSCN/Au, while Gaussian 09w was used to analyze ground state properties, optimized geometries, and bandgap energies. FTO/ZnOS/N719 dye/CuSCN/Au achieves an outstanding performance of power conversion efficiency (PCE) of 10.87%, short circuit current (J56) of 20.32897 mA/cmz, fill factor (FF) of 68.56% and open circuit voltage (V05) of 0.7800 V. For the HTL-free configuration, the architecture FTO/ZnOS/N719 dye/Au yielded an optimal power conversion efficiency (PCE) of 11.54%, 18.50 mAcm'2 as the short circuit current (J50), 62.71% as the fill factor (FF), and an open-circuit voltage (Vac) of 0.99 V, while FTO/TiO2/N719 dye/Au gave an optimal photovoltaic perfonnance of 10.22% as the PCE, a J50 of 16.50 mAcm‘2, and 63.58% as the FF. The computational studies of reduced density gradient (RDG) and molecular electrostatic potential (MEP) agree with earlier studies in statistical physics, which suggest that the N719 dye chemically bonds with photoelectrodes via the two carboxylic groups in a bidentate bridging configuration. This theoretical investigation demonstrates that SnO2 and ZnOS are altemative photoelectrodes to conventional T102 in harnessing visible light. Nonetheless, ZnOS stands out as a top ETL contender owing to its high J50 and PCE, which enhance its light-harvesting capabilities.