J.S. Ayesha, S. Hossain, I. Hasan
Dhaka University of Engineering & Technology,
Bangladesh
Keywords: MAX phase, MXenes, band structure, dos, pdos
Summary:
This study employed Density Functional Theory (DFT) calculations to investigate the conversion of MAX phase Hf₂AlN to MXenes Hf２NO. The characteristics of ternary carbides and nitrides belonging to the MAX phase family are those of metals and ceramics. These characteristics render them appropriate for various energy storage uses, such as batteries and supercapacitors. Quantum Espresso was used to assist with the structural research, which was then entered into VESTA and computed using BURAI programs. According to the study, even if the technique lowers bandgaps compared to Hf₂AlN by increasing electrical conductivity, it highlights hafnium poly-nitride (H2NO) as having better potential for energy storage applications. With its low-to-moderate energy bandgap, the Hf₂AlN MAX phase is suitable for semiconducting materials. Additionally, the paper demonstrates how MXene's layer is metalized, which lowers the energy gap and increases charge mobility. The extensive DFT analysis included in this work enhances the documentation of the MXene study. It provides additional support for different tactics that can be employed to reduce energy storage when taken at longer intervals and to emboss electronic ions at competitive levels.