A density functional theory study of the CiN and the CiNOi complexes in silicon

Navaratnarajah Kuganathan, Stavros Christopoulos, Konstantina A. Papadopoulou, Efstratia N. Sgourou, Alexander Chroneos, Charalampos A. Londos

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Nitrogen (N) is an important impurity in silicon (Si), which associates with impurities as well as with other defects to form defect complexes. The knowledge of the properties and behavior of defect structures containing carbon (C), N and oxygen (O) is important for the Si–based electronic technology. Here, we employ density functional theory (DFT) calculations to investigate the association of nitrogen with carbon and oxygen defects to form the CiN and CiNOi defects. We provide evidence of the formation of these defects and additional details of their structure, their density of states (DOS) and Bader charges. Therefore, CiN and CiNOi defects are now well characterized.
Original languageEnglish
Article number2350154
JournalModern Physics Letters B
Issue number32
Early online date10 Jul 2023
Publication statusPublished - 20 Nov 2023

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