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

Interstitial Fe in Si and its Interactions with Hydrogen and Shallow Dopants. M.Sanati, N.G.Szwacki, S.K.Estreicher: Physical Review B, 2007, 76[12], 125204