Ouma, CNMMeyer, WE2016-10-032016-10-032016-06Ouma, C.N.M and Meyer, W.E. 2016. The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations. Computational materials science, 118, pp 338-3410927-0256http://www.sciencedirect.com/science/article/pii/S0927025616301318http://hdl.handle.net/10204/8774Copyright: 2016 Elsevier. This is a post print. The definitive version of the work is published in Computational materials science, 118, pp 338-341Using both the Perdew-Burke-Ernzerhof (PBE) functional and the hybrid functional of Heyd-Scuseria-Ernzerhof (HSE06), the metastability of the carbon-substitutional-carbon-interstitial (C(subs)C(subi)) defect in silicon has been investigated within density functional theory using the two experimentally proposed configurations of the defect. While the PBE functional predicted the defect complex to have both donor and acceptor levels, it did not predict any form of charge-state controlled metastability as was observed experimentally. In the case of HSE06 functional, the defect was found to exhibit charge-state controlled metastability in the 0 and -1 charge states with no metastability predicted for +1 charge state. The calculated binding energies for the neutral charge state indicate that the defect is a stable bound defect complex.enDefectsSemiconductorsMetastabilityDensity Functional TheoryArticleOuma, C., & Meyer, W. (2016). The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations. http://hdl.handle.net/10204/8774Ouma, CNM, and WE Meyer "The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations." (2016) http://hdl.handle.net/10204/8774Ouma C, Meyer W. The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations. 2016; http://hdl.handle.net/10204/8774.TY - Article AU - Ouma, CNM AU - Meyer, WE AB - Using both the Perdew-Burke-Ernzerhof (PBE) functional and the hybrid functional of Heyd-Scuseria-Ernzerhof (HSE06), the metastability of the carbon-substitutional-carbon-interstitial (C(subs)C(subi)) defect in silicon has been investigated within density functional theory using the two experimentally proposed configurations of the defect. While the PBE functional predicted the defect complex to have both donor and acceptor levels, it did not predict any form of charge-state controlled metastability as was observed experimentally. In the case of HSE06 functional, the defect was found to exhibit charge-state controlled metastability in the 0 and -1 charge states with no metastability predicted for +1 charge state. The calculated binding energies for the neutral charge state indicate that the defect is a stable bound defect complex. DA - 2016-06 DB - ResearchSpace DP - CSIR KW - Defects KW - Semiconductors KW - Metastability KW - Density Functional Theory LK - https://researchspace.csir.co.za PY - 2016 SM - 0927-0256 T1 - The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations TI - The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations UR - http://hdl.handle.net/10204/8774 ER -