Affiliations 

  • 1 Faculty of Science Education, Jeju National University, Jeju, 63243, Republic of Korea
  • 2 Department of Physics, College of Science, University of Bisha, Bisha, 61922, P.O. Box 551, Saudi Arabia
  • 3 Department of Physics, Faculty of Science, King Khalid University, P.O. Box, 9004, Abha, Saudi Arabia
  • 4 Department of Physics, Division of Science and Technology, University of, Education Lahore, 54770, Pakistan
  • 5 Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan
  • 6 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia
  • 7 Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia
Chemphyschem, 2024 Jun 17;25(12):e202300605.
PMID: 38517984 DOI: 10.1002/cphc.202300605

Abstract

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of Mn2NTx (Tx=O2, F2) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We elucidate the differences in the physical properties of Mn2NTx through the influence of F and O surface functional groups. We found that O-termination results in half-metallic behavior, whereas the F-termination evolves metallic characteristics within these MXene systems. Similarly, surface termination has effectively influenced their optical absorption efficiency. For instance, Mn2NO2 and Mn2NF2 effectively absorb UV light ~50.15×104 cm-1 and 37.71×104 cm-1, respectively. Additionally, they demonstrated prominent refraction and reflection characteristics, which are comprehensively discussed in the present work. Our predictions offer valuable perspectives into the optical and electronic characteristics of Mn2NTx-based MXenes, presenting the promising potential for implementing them in diverse optoelectronic devices.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.