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

Stavros-Richard G Christopoulos; Efstratia N Sgourou; Ruslan V Vovk; Alexander Chroneos; Charalampos A Londos

doi:10.3390/ma11040612

The C_iC_s(Si_I)_n Defect in Silicon from a Density Functional Theory Perspective

Materials (Basel). 2018 Apr 16;11(4):612. doi: 10.3390/ma11040612.

Authors

Stavros-Richard G Christopoulos¹, Efstratia N Sgourou², Ruslan V Vovk³, Alexander Chroneos^{4

5}, Charalampos A Londos⁶

Affiliations

¹ Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK. ac0966@coventry.ac.uk.
² Departmant of Physics, Section of Solid State Physics, National and Kapodistrian University of Athens, Panepistimiopolis Zografos, 157 84 Athens, Greece. e_sgourou@hotmail.com.
³ V. N. Karazin Kharkiv National University, 4 Svobody sq., 61077 Kharkiv, Ukraine. rvvovk2017@gmail.com.
⁴ Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK. alexander.chroneos@imperial.ac.uk.
⁵ Department of Materials, Imperial College London, London SW7 2AZ, UK. alexander.chroneos@imperial.ac.uk.
⁶ Departmant of Physics, Section of Solid State Physics, National and Kapodistrian University of Athens, Panepistimiopolis Zografos, 157 84 Athens, Greece. hlontos@phys.uoa.gr.

Abstract

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 (C_iC_s) defect can associate with self-interstitials (Si_I's) to form, in the course of irradiation, the C_iC_s(Si_I) defect and further form larger complexes namely, C_iC_s(Si_I)_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 C_iC_s(Si_I)_n defects. We report that the lowest energy C_iC_s(Si_I) and C_iC_s(Si_I)₂ defects are strongly bound with -2.77 and -5.30 eV, respectively.

Keywords: carbon; defects; density functional theory; silicon.