Yttrium nitride MXenes nanosheets (Yn+1Nn; n=1, 2, 3): Structural stability, electronic, and phonon properties from ab-initio calculations
Year: 2025
Type: article
Abstract: This study investigates the electronic, structural stability, and phonon properties of Y n+1 N n MXenes nanosheets (n = 1, 2, and 3) within a honeycomb pattern. The Quantum-Espresso code was used to carry out calculations based on density functional theory (DFT) and the plane wave method. The computational approach involved both the generalized gradient approximation (GGA) and the local density approximation (LDA). Notably, Y 4 N 3 was identified as the most stable compound compared to Y 3 N 2 and Y 2 N variations. Cohesive energy analysis revealed increasing structural stability with increasing n-index, attributed to stronger Y-N bonds in thicker MXene monolayers. Total density of states and band structure calculations demonstrated the metallic behavior of Yn+1Nn within the hexagonal framework. Partial density of states (PDOS) analysis highlighted the significant contribution of Y 4d and N 2p orbitals near the Fermi level to Y-N bonding, which was further confirmed by electron density distribution patterns. Phonon calculations confirmed the dynamic stability of Y n+1 N n MXenes at ambient pressure, suggesting their potential for experimental synthesis.
Source: Solid State Communications
Institutions: Qom Islamic Azad University, Islamic Azad University, Tehran
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,960
OpenAlex ID: W7077040250