First-principles study of heavily B-doped silicon

The energy and electronic properties of heavily B-doped silicon were investigated by density functional theory calculations. Our calculated electronic structures show that the impurity levels mix with valence band edge and the Fermi level locates in the valence band. It supports the metal–superconductor transition mechanism of heavily B-doped silicon, which is similar to that of diamond. A few differences from in diamond that the superconducting critical temperature TC is related to both B concentration and configurations, TC in silicon is only related to B concentration.