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

Gui Ying Feng, Xiao Yong Fang*, Jun Jun Wang, Yan Zhou, Ran Lu, Jie Yuan, Mao Sheng Cao

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

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 languageEnglish
Pages (from-to)2625-2631
Number of pages7
JournalPhysica B: Condensed Matter
Volume405
Issue number12
DOIs
Publication statusPublished - 15 Jun 2010

Keywords

  • Boron-doped
  • Electronic structures
  • First-principles calculations
  • Optical properties
  • β-SiC

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Feng, G. Y., Fang, X. Y., Wang, J. J., Zhou, Y., Lu, R., Yuan, J., & Cao, M. S. (2010). Effect of heavily doping with boron on electronic structures and optical properties of β-SiC. Physica B: Condensed Matter, 405(12), 2625-2631. https://doi.org/10.1016/j.physb.2010.03.015