The properties of interstitial iron in crystalline silicon and its interactions with hydrogen, shallow acceptors (B, Al, Ga, In, and Tl), and shallow donors (P and As) are calculated from first-principles in periodic supercells. The interactions between the {Fe,B} pair and interstitial hydrogen are also examined. The configurations, electronic structures, and binding energies are predicted. The relative stability of the trigonal and orthorhombic structures of the Fe-acceptor pairs are calculated as a function of charge state and temperature. The gap levels are estimated using the marker method. The vibrational spectra of the complexes containing light impurities (H or B) are predicted.

• Received 19 March 2007

DOI:https://doi.org/10.1103/PhysRevB.76.125204