Effect of heavily doping with boron on electronic structures and optical properties of β-SiC

The electronic structures and optical properties of heavily boron (B)-doped zinc blende silicon carbide (β-SiC) have been investigated using the plane-wave pseudo-potential method with the generalized gradient approximation (GGA) based on density functional theory. The doped models SinBCn−1 (n=4, 32) have been constructed by β-SiC unit cell. The calculated results show that the band gap of β-SiC transforms from indirect band gap to direct band gap with band gap shrink after carbon atom is replaced by boron atom. The dielectric constant of heavily B-doped β-SiC in low frequency is found to be remarkably larger, so it may act as a new dielectric material. Furthermore, after B doping, absorption peaks appear in the ultra-violet band (5–20 eV) and infrared band (0–2 eV). The ultra-violet absorption is similar to the undoped β-SiC. The infrared absorption would intensify with the increase of doping concentration, and absorption edge emerges redshift.