Spectral, Transport, and Hydrogen Storage Properties of Novel Eco-friendly MXenes for Energy Technologies

This study employs first-principles density functional theory (DFT) to investigate the electronic, magnetic, thermophysical, optical, and hydrogen storage properties of two-dimensional materials. We observed that Ti₃C₃N₇ is a semiconductor with low thermal conductivity, while Mn₃C₃N₇ exhibits metallic conduction. Both materials are dynamically stable, contain a ferromagnetic ground state with a magnetic moment of 2.77 µ_B per formula unit, and show strong optical absorption. Their distinct properties suggest specific applications of the nitrides and offer a unique framework for establishing a stable arrangement of strongly bonded metal atoms, characterized by a substantial distance between the nearest neighbors. The system was identified as a promising candidate for hydrogen and can incorporate up to 9.4% wt.% molecular hydrogen. The results of spectroscopic applications by calculating Stark broadening show excellent agreement with existing experimental data and our computational approach. This work provides fundamental insights and design principles for the use of these materials in advanced energy and electronic technologies.