Three carbon pairs in Si

Abstract

Carbon impurities in Si are common in floating-zone and cast-Si materials. The simplest and most discussed carbon complex is the interstitial–substitutional CiCs pair, which readily forms when self-interstitials are present in the material. This pair has three possible configurations, each of which is electrically active. The less common CsCs pair has been studied in irradiated material but has also recently been seen in as-grown C-rich cast-Si, which is commonly used to fabricate solar cells. The third pair consists of two interstitial C atoms: CiCi. Although its formation probability is low for several reasons, the CiCi pair is very stable and electrically inactive. In this contribution, we report preliminary results of first-principles calculations of these three C pairs in Si. The structures, binding energies, vibrational spectra, and electrical activity are predicted.