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 (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.
Highlights
For more than six decades, the rapid evolution of microelectronics has constituted Si as a prevalent material
We propose the structure of the Ci Cs (SiI )2 defect
We found two equivalent positions with a binding energy of −0.90 eV. (b) The second step was to add an Si interstitial (SiI )
Summary
For more than six decades, the rapid evolution of microelectronics has constituted Si as a prevalent material. Si will remain the mainstream material for sensors and photovoltaics [1,2,3,4,5,6,7,8,9,10]. From a fundamental solid-state physics perspective, the study of point defects and defect clusters in Si remains of interest, as these can impact its materials properties. This is technologically motivated, as in order to optimise devices, it is necessary to control the oxygen-related defects (vacancy-oxygen interstitial pairs, VO) as well as the carbon-related defects (such as Ci Cs (SiI )n and Ci Oi (SiI )n , n = 1, 2, .
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