Theoretical investigations of the heavily boron doped pentadiamond

In this work, two B-doped pentadiamond systems (named as B6C5 and B7C4) are designed and carefully studied with the aid of Density Functional Theory (DFT) calculations. As an additional reference system, the N-doped pentadiamond C10N is also taken into account in this study. Their structural stabilities are verified from different aspects. These systems can be considered as heavily doped semiconductors. Especially, the B6C5 lattice possesses an inherent indirect band gap of 2.01 eV estimated at HSE06 level. Doping with B-atoms in pentadiamond can not only optimize its band gap, but also expand its absorption region into the visible and near infrared regions. These excellent electronic and optical properties, coupled with their significantly low bulk densities around 2.0 g/cm(-2) and fairish mechanical strengthes, make the B6C5 and B7C4 systems to be promising candidates in semiconductor industry and solar utilization fields.