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

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 p_z orbitals play an important role in tuning the electronic properties of hydro-boron−carbon compounds.