The structures of H-Sb, H-Te and H-Sn complexes were studied by using first-principles total-energy calculations to obtain a better understanding of such complexes in n-type crystalline material. It was found that, in the case of neutral SbH, TeH and SnH complexes, the lowest-energy configurations were similar and were of the form: AB-Si (where the H was located at the anti-bonding site of a Si atom that was adjacent to the impurity). The reaction, SbH + H  SbH2, was found to be exothermic. The results were consistent with recent Mössbauer spectroscopic data. In the case of SbH2, various configurations were found that differed only slightly in energy. The lowest-energy configuration of SbH2 complexes had electrical properties which were similar to those of substitutional Sb. It was suggested that the formation of SbH2 competed with that of SbH and H2*.

Z.N.Liang, P.J.H.Denteneer, L.Niesen: Physical Review B, 1995, 52[12], 8864-76