Structural, electronic transport and optical properties of functionalized quasi-2D TiC2 from first-principles calculations

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Using the first-principles density functional theory, we study the effect of surface functionalization on the structural and optoelectronic properties of recently proposed quasi-two-dimensional material TiC2 [T. Zhao, S. Zhang, Y. Guo, Q. Wang, Nanoscale 8 (2016) 233]. Hydrogenated, fluorinated, oxidized and hydroxylated surfaces are considered. Significant changes in the lattice parameters and partial charge distributions are found due to the surface termination. Direct contribution of the adatoms to the system density of states near the Fermi level is obtained, which has a major impact on the optoelectronic properties of the material. For example, surface termination results in larger absorption in the visible range of the spectrum. The electronic transport is also affected by the surface functionalization: the current in the system can be reduced by an order of magnitude. These findings indicate the importance of the effects of surface passivation on optoelectronic properties of this quasi-2D material.

Original languageEnglish
Pages (from-to)1009-1014
Number of pages6
JournalApplied Surface Science
Publication statusPublished - 30 Dec 2016



  • Density functional theory
  • Electronic transport
  • Optical properties
  • Surface functionalization

ASJC Scopus subject areas

  • Surfaces, Coatings and Films

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