Carbon related defects in irradiated silicon revisited

H. Wang, A. Chroneos, C.A. Londos, E.N. Sgourou, U. Schwingenschlögl

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Abstract

Electronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci(SiI), CiOi, CiCs, and CiOi(SiI) with respect to the Fermi energy for all possible charge states. The Ci(SiI)2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the CiOi+ state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the CiCs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the CiOi(SiI) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.
Original languageEnglish
JournalScientific Reports
Volume4
Issue numberArticle number 4909
DOIs
Publication statusPublished - May 2014

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carbon
defects
silicon
interstitials
energy of formation
functionals
energy
oxygen atoms
electronic structure
polarization
configurations
electronics
electrons
interactions

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Wang, H., Chroneos, A., Londos, C. A., Sgourou, E. N., & Schwingenschlögl, U. (2014). Carbon related defects in irradiated silicon revisited. Scientific Reports, 4(Article number 4909). https://doi.org/10.1038/srep04909

Carbon related defects in irradiated silicon revisited. / Wang, H.; Chroneos, A.; Londos, C.A.; Sgourou, E.N.; Schwingenschlögl, U.

In: Scientific Reports, Vol. 4, No. Article number 4909, 05.2014.

Research output: Contribution to journalArticle

Wang, H, Chroneos, A, Londos, CA, Sgourou, EN & Schwingenschlögl, U 2014, 'Carbon related defects in irradiated silicon revisited' Scientific Reports, vol. 4, no. Article number 4909. https://doi.org/10.1038/srep04909
Wang H, Chroneos A, Londos CA, Sgourou EN, Schwingenschlögl U. Carbon related defects in irradiated silicon revisited. Scientific Reports. 2014 May;4(Article number 4909). https://doi.org/10.1038/srep04909
Wang, H. ; Chroneos, A. ; Londos, C.A. ; Sgourou, E.N. ; Schwingenschlögl, U. / Carbon related defects in irradiated silicon revisited. In: Scientific Reports. 2014 ; Vol. 4, No. Article number 4909.
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