The interaction of a single H atom with a substitutional chalcogen impurity (S, Se, or Te) was investigated by ab initio modeling. In Se-H and Te-H complexes, the proton sat at an anti-bonding site relative to a nearest neighbor Si atom, but 2 competitive trigonal structures were found for S-H. All of the singly hydrogenated complexes were predicted to behave as shallow donors with levels lying above those of the substitutional S, Se and Te double donors. A comparison of the results with experimental data suggested an assignment of the Si-NL60 EPR signal to Se-H.

Shallow Donor Activity of S-H, Se-H, and Te-H Complexes in Silicon. J.Coutinho, V.J.B.Torres, R.Jones, A.Resende, P.R.Briddon: Physica Status Solidi B, 2003, 235[1], 107-10