Published in
Royal Society of Chemistry, RSC Advances, 87(5), p. 70766-70771, 2015
DOI: 10.1039/c5ra11208g
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Band gap engineering of graphenylene by hydrogenation and halogenation: a density functional theory study
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Abstract
Density functional theory study shows that by controlling the concentration of adsorbate atoms, the band gap of graphenylene could be tuned in a wide range, from 0.075 to 4.98 eV by hydrogenation and 0.024 eV to 4.87 eV by halogenation.