Electronic and atomic structure of transition-metal–hydrogen complexes in silicon

Abstract Electron paramagnetic resonance investigations on transition-metal-doped silicon, hydrogenated at high temperature in an environment of water vapor, have revealed three transition-metal–hydrogen related paramagnetic centers Si-NL65, Si-NL64, and Si-NL68, respectively, in the samples doped with platinum, gold, and palladium. The spectra, from the sample preparation conditions, and the experimentally observed hyperfine structures of 1 : 3 : 3 : 1–4 : 12 : 12 : 4–1 : 3 : 3 : 1 for the Si-NL65, 1 : 2 : 1–1 : 2 : 1–1 : 2 : 1–1 : 2 : 1 for the Si-NL64, and 1 : 1 for the Si-NL68 spectrum, were identified as complexes of one-platinum–three-hydrogen (Pt–H 3 ), one-gold–two-hydrogen (Au–H 2 ), and one-palladium–one-hydrogen (Pd–H 1 ), respectively. A detailed analysis of the spin-Hamiltonian parameters of the centers, the transition-metal and hydrogen hyperfine interactions, has been carried out providing adequate materials for establishing electronic and microscopic models of the newly observed centers.