Carbon-Isovalent Dopant Pairs in Silicon: A Density Functional Theory Study

Carbon (C) is an important isovalent impurity in silicon (Si) that is inadvertently added in the lattice during growth. Germanium (Ge), tin (Sn), and lead (Pb) are isovalent atoms that are added in Si to improve its radiation hardness, which is important for microelectronics in space or radiation environments and near reactors or medical devices. In this work, we have employed density functional theory (DFT) calculations to study the structure and energetics of carbon substitutional-isovalent dopant substitutional CsDs (i.e., CsGes, CsSns and CsPbs) and carbon interstitial-isovalent dopant substitutional CiDs (i.e., CiGes, CiSns and CiPbs) defect pairs in Si. All these defect pairs are predicted to be bound with the larger isovalent atoms, forming stronger pairs with the carbon atoms. It is calculated that the larger the dopant, the more stable the defect pair, whereas the CsDs defects are more bound than the CiDs defects.