Oxide Derivatives of Nb₂CT_x MXene and Their Application as Electron Transport Layers in Perovskite Solar Cells: Unraveling the Oxidation Process and Functionalization

In the realm of photovoltaic research, 2D transition metal carbides (MXenes) have gained significant interest due to their exceptional photoelectric capabilities. However, the instability of MXenes due to oxidation has a direct impact on their practical applications. In this work, the oxidation process of Nb₂CT_x MXene in aqueous systems is methodically simulated at the atomic level and nanosecond timescales, which elucidates the structural variations influenced by the synergistic effects of water and dissolved oxygen, predicting a transition from metal to semiconductor with 44% C atoms replaced by O atoms in Nb₂CT_x. Moreover, Nb₂CT_x with varying oxidation degrees is utilized as electron transport layers (ETLs) in perovskite solar cells (PSCs). Favorable energy level alignments with superior electron transfer capability are achieved by controlled oxidation. By further exploring the composites of Nb₂CT_x to its derivatives, the strong interaction of the nano-composites is demonstrated to be more effective for electron transport, thus the corresponding PSC achieves a better performance with long-term stability compared with the widely used ETLs like SnO₂. This work unravels the oxidation dynamics of Nb₂CT_x and provides a promising approach to designing ETL by exploiting MXenes to their derivatives for photovoltaic technologies.