Band gap engineering of graphenylene by hydrogenation and halogenation: a density functional theory study

Abstract

Graphenylene, a new form of two-dimensional (2D) carbon allotrope consisting of non-delocalized sp²-carbon atoms, has aroused considerable interest recently due to its thermodynamic stability and porous structure. In this work, density functional theory is used to investigate the hydrogenation and halogenation of graphenylene. The adsorption stability of hydrogen and halogen atoms on graphenylene is discussed at different concentrations of adsorbate atoms. The electronic structures of functionalized graphenylenes show that by controlling the concentration of adsorbate atoms, the band gap of graphenylene could be tuned over a wide range, from 0.075 to 4.98 eV by hydrogenation and 0.024 eV to 4.87 eV by halogenation.