Abstract
A new 2D material of biphenylene sp2-bybridized carbon sheet, a nonbenzenoid carbon allotrope, has been discovered. Using first-principles calculations, we report electronic properties of the 2D biphenylene carbon sheet (BCS) with hydrogenation using first-principles calculations. We found that hydrogen atoms adsorb on carbon atoms in square, hexagon, and octagon, to form sp3 hybridized bonds. Carbon atoms are in energy preferred to be adsorbed on carbon atoms in square while carbon atoms, which is in a contrast to graphene that have all identical sites. We also found that the band gaps of BCS can vary by from 0 to 4.24 eV as the concentration of hydrogens increases. Unlike graphene where hydrogen atoms show a tendency to cluster, hydrogen atoms are energetically dispersed in BCS, making band gap tuning feasible. These electronic properties in BCS indicate that the band gap of BCS by employing hydrogenation can be engineered for new device applications.
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This work was supported by the National Research Foundation of Korea (NRF) Grant (No. 2021R1A5A103299611) funded by the Ministry of Science, ICT and Future Planning (MSIP) of the Korean government.
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Lee, S., Singh, A. & Lee, H. Band gap engineering of 2D biphenylene carbon sheets with hydrogenation. J. Korean Phys. Soc. 79, 846–850 (2021). https://doi.org/10.1007/s40042-021-00312-x
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DOI: https://doi.org/10.1007/s40042-021-00312-x