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

摘要

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.