Computational-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors

Abstract

The rising demand for sustainable energy has accelerated the search for multifunctional materials that support both energy conversion and storage with high efficiency. This study investigates the potential of MoS₂, a transition metal dichalcogenide, as a cost-effective and scalable alternative to noble metals, such as platinum or gold, for high-performance energy conversion and storage applications. We analyzed MoS₂ structural, electrochemical, and photovoltaic properties through density functional theory (DFT) calculations, bandgap analysis, revealing a direct bandgap of ∼1.8 eV. UV–Vis spectroscopy properties of the material under study. When incorporated into solar cell device a PCE of 2.3 % is achieved. Similarly, for energy storage applications, cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) are employed by recording specific capacity of 703 C/g. Moreover, linear and quadratic fittings were embraced to distinguish capacitive and diffusive charge storage contributions, offering new insights into underlying mechanisms. These findings emphasize the versatility of MoS₂ for next-generation renewable energy devices and highlight pathways for optimizing its performance through doping and composite material strategies.