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<p>Ongoing research has led to notable progress in MXenes family, especially with the introduction of ordered double transition metal (DTM) MXenes, having two distinct transition metals in metal sites. This study investigates mono Zr<sub>3</sub>N<sub>2</sub> and ordered DTM MXenes, i.e. ScZr<sub>2</sub>N<sub>2</sub>, YZr<sub>2</sub>N<sub>2</sub>, NbZr<sub>2</sub>N<sub>2</sub>, and TiZr<sub>2</sub>N<sub>2</sub>, focusing on the impact of all possible defects (V<sub>M</sub>, V<sub>M’</sub>, and V<sub>N</sub>) on their structural, electronic, charge distribution, and optical characteristics. All the designed compositions have negative binding energy indicating their structural stability. The electronic property analysis revealed that all compositions displayed metallic character before and after the introduction of defects. Enhancement in the optical properties i.e. absorption, conductivity, dielectric function and reflectivity of all compositions is observed upon the introduction of defects. Notably, among all designed compositions, the following NbZr<sub>2</sub>N<sub>2</sub>-V<sub>Zr</sub> material exhibited the most favorable optical characteristics. Among 3d and 4d DTM MXenes, a greater enhancement in optical properties is observed in 4d DTM MXenes.</p>

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Computational investigations of 3d and 4d vacancy-induced ordered double transition metal MXenes

  • 期刊论文

  • 发表日期：

    2026年3月3日

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  • Shahnaz Nazir,
  • S. S. A. Gillani,
  • M. S. Al-Buriahi,
  • Talal M. Althagafi,
  • Norah Salem Alsaiari,
  • M. Shakil

摘要

Ongoing research has led to notable progress in MXenes family, especially with the introduction of ordered double transition metal (DTM) MXenes, having two distinct transition metals in metal sites. This study investigates mono Zr3N2 and ordered DTM MXenes, i.e. ScZr2N2, YZr2N2, NbZr2N2, and TiZr2N2, focusing on the impact of all possible defects (VM, VM’, and VN) on their structural, electronic, charge distribution, and optical characteristics. All the designed compositions have negative binding energy indicating their structural stability. The electronic property analysis revealed that all compositions displayed metallic character before and after the introduction of defects. Enhancement in the optical properties i.e. absorption, conductivity, dielectric function and reflectivity of all compositions is observed upon the introduction of defects. Notably, among all designed compositions, the following NbZr2N2-VZr material exhibited the most favorable optical characteristics. Among 3d and 4d DTM MXenes, a greater enhancement in optical properties is observed in 4d DTM MXenes.