Tailoring Ti3C2 MXene into Ti3C2Tx, Tx = NO and alloying with M = Al, Ga, In, Tl into MTi3C2NO as electrode materials for super-capacitor devices: Perspective from first-principles density functional theory

Providence B. Ashishie, Hitler Louis, Offiong E. Offiong, Adedapo Adeyinka S

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Theoretical calculations using a density functional theory (DFT) approach has been utilized to explore the structural, electronic, and optical properties of Ti3C2, Ti3C2Tx, Tx = NO, and its alloys with Group IIIA elements (Al, Ga, In, Tl) as electrode materials for supercapacitor devices. The results show good crystal stability and an increase in the metallic property of the functionalized/alloyed MXenes (Ti3C2NO, AlTi3C2NO, GaTi3C2NO, InTi3C2NO, and Tl Ti3C2NO) making them better candidates for application as electrode materials. The band structures of the studied compounds revealed a direct band interaction and a progressive increase in the overlap of the bands upon introducing the terminating group (NO) and when alloyed with Al, Ga, In, and Tl. The partial and total density of states of the studied compounds confirmed their metallic behaviour and conductivity. The spin-polarized band structures and spin-polarized DOS of the compounds studied have revealed their antiferromagnetic properties, while TlTi3C2NO showed an interesting non-collinear spin-polarized structure, which is indicative of a great Nerst effect. Our density of states calculations demonstrates a good interaction was formed in the valence orbitals of the studied compounds with a Fermi level of 0 eV, which is indicative of a good conductor and a metallic character. The quantum capacitance of the studied compounds (MXenes) revealed an improved QC upon surface functionalization and alloying with the obtained MXenes QC values as follows: Ti3C2 = 97.5 μF/cm2, AlTi3C2NO = 141.8 μF/cm2, InTi3C2NO = 142.5 μF/cm2, and TlTi3C2NO = 100.5 μF/cm2, which are good QC values for potential electrode materials, while GaTi3C2NO = 7.5 μF/cm2. Our optical studies revealed the good interaction between the MXenes and electromagnetic waves. The MXenes exhibit good dielectric permeability, as the real parts Ꜫr(ω) of the dielectric function is ≥ 19. The imaginary parts Ꜫz(ω) of the dielectric function revealed peaks with intensity >100, which are indicative of inter-band transition.

Original languageEnglish
Article number111468
JournalJournal of Physics and Chemistry of Solids
Volume181
DOIs
Publication statusPublished - Oct 2023

Keywords

  • Capacitance
  • Conductive
  • DFT
  • Electrode materials
  • TD-DFT
  • TiC MXenes

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Tailoring Ti3C2 MXene into Ti3C2Tx, Tx = NO and alloying with M = Al, Ga, In, Tl into MTi3C2NO as electrode materials for super-capacitor devices: Perspective from first-principles density functional theory'. Together they form a unique fingerprint.

Cite this