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Tuning Electronic Properties of Hydro-Boron−Carbon Compounds by Hydrogen and Boron Contents: A First Principles Study

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journal contribution
posted on 29.10.2009, 00:00 by Yi Ding, Jun Ni
We have investigated the electronic structures of hydro-boron−carbon compounds by first principles calculations. We predict that hydro-boron−carbon compounds have stable semiconducting and metallic conformations. During step by step hydrogenation, semiconductor−semiconductor−metal transitions appear in the hydro-BC3 compounds and metal−semiconductor−metal transitions appear in the hydro-BC5 and hydro-BC7 compounds. We find that the bonding status of the boron pz orbitals play an important role in tuning the electronic properties of hydro-boron−carbon compounds.