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Materials 2018, 11(4), 612;

The CiCs(SiI)n Defect in Silicon from a Density Functional Theory Perspective

Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
Departmant of Physics, Section of Solid State Physics, National and Kapodistrian University of Athens, Panepistimiopolis Zografos, 157 84 Athens, Greece
V. N. Karazin Kharkiv National University, 4 Svobody sq., 61077 Kharkiv, Ukraine
Department of Materials, Imperial College London, London SW7 2AZ, UK
Author to whom correspondence should be addressed.
Received: 4 March 2018 / Revised: 5 April 2018 / Accepted: 13 April 2018 / Published: 16 April 2018
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Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial–carbon substitutional (CiCs) defect can associate with self-interstitials (SiI’s) to form, in the course of irradiation, the CiCs(SiI) defect and further form larger complexes namely, CiCs(SiI)n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the CiCs(SiI)n defects. We report that the lowest energy CiCs(SiI) and CiCs(SiI)2 defects are strongly bound with −2.77 and −5.30 eV, respectively. View Full-Text
Keywords: silicon; carbon; defects; density functional theory silicon; carbon; defects; density functional theory

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Christopoulos, S.-R.G.; Sgourou, E.N.; Vovk, R.V.; Chroneos, A.; Londos, C.A. The CiCs(SiI)n Defect in Silicon from a Density Functional Theory Perspective. Materials 2018, 11, 612.

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