The dawn of MXene duo: revolutionizing perovskite solar cells with MXenes through computational and experimental methods.

Integrating MXene into perovskite solar cells (PSCs) has heralded a new era of efficient and stable photovoltaic devices owing to their supreme electrical conductivity, excellent carrier mobility, adjustable surface functional groups, excellent transparency and superior mechanical properties. This review provides a comprehensive overview of the experimental and computational techniques employed in the synthesis, characterization, coating techniques and performance optimization of MXene additive in electrodes, hole transport layer (HTL), electron transport layer (ETL) and perovskite photoactive layer of the perovskite solar cells (PSCs). Experimentally, the synthesis of MXene involves various methods, such as selective etching of MAX phases and subsequent delamination. At the same time, characterization techniques encompass X-ray diffraction, scanning electron microscopy, and X-ray photoelectron spectroscopy, which elucidate the structural and chemical properties of MXene. Experimental strategies for fabricating PSCs involving MXene include interfacial engineering, charge transport enhancement, and stability improvement. On the computational front, density functional theory calculations, drift-diffusion modelling, and finite element analysis are utilized to understand MXene's electronic structure, its interface with perovskite, and the transport mechanisms within the devices. This review serves as a roadmap for researchers to leverage a diverse array of experimental and computational methods in harnessing the potential of MXene for advanced PSCs.