Electronic properties of fluorine/hydrogen adsorbed two-dimensional tetrahex-carbon: A first-principles study

Ying Yang, Guang Yang, Xihong Peng

Research output: Contribution to journalArticle

Abstract

A recently proposed two-dimensional (2D) carbon allotrope, tetrahex-carbon, draws scientific attention due to its remarkable electronic and mechanical properties. This 2D carbon structure consists of tetragonal and hexagonal rings, and exhibits excellent semiconductor properties including a finite direct band gap and high carrier mobility, suggesting potential applications in semiconductor devices. In this paper, the electronic properties of fluorine/hydrogen adsorbed tetrahex-C was investigated via first-principles density-functional theory calculations. It demonstrates that its band structure can be significantly tuned and could be metallic with dangling bonds from F/H adsorption. With increasing F/H adsorption density, it shows semiconducting behavior and the band gap is widening, mainly due to the sp2-bonded carbon being gradually converted to sp3 hybridization. It was also found that effective masses of charge carriers along the zigzag-direction can largely reduce through adsorption of F/H, leading to potentially enhanced carrier mobility. Tetrahex-C shows prominent anisotropicity and the tunability of effective masses through F/H adsorption is remarkably dependent on the crystal orientation. In addition, it was found that, the work function of the F-adsorbed tetrahex-C increases while electron affinity decreases, compared to the pristine one. However, the H-covered carbon film shows significant reductions of both work function and electron affinity.

Original languageEnglish (US)
Article number147150
JournalApplied Surface Science
Volume529
DOIs
StatePublished - Nov 1 2020

Keywords

  • Adsorption
  • Band gap
  • Effective mass
  • Fluorinated
  • Hydrogenated
  • Tetrahex-C

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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