Abstract
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.
Original language | English |
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Pages (from-to) | 2625-2631 |
Number of pages | 7 |
Journal | Physica B: Condensed Matter |
Volume | 405 |
Issue number | 12 |
DOIs | |
Publication status | Published - 15 Jun 2010 |
Keywords
- Boron-doped
- Electronic structures
- First-principles calculations
- Optical properties
- β-SiC