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Shallow donor activity of S–H, Se–H, and Te–H complexes in silicon
Author(s) -
Coutinho J.,
Torres V.J.B.,
Jones R.,
Resende A.,
Briddon P.R.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301543
Subject(s) - chalcogen , silicon , crystallography , trigonal crystal system , ab initio , impurity , atom (system on chip) , chemistry , electron paramagnetic resonance , shallow donor , crystal structure , physics , nuclear magnetic resonance , organic chemistry , computer science , embedded system
The interaction of a single hydrogen atom with a substitutional chalcogen impurity (S, Se, or Te) is investigated by ab‐initio modeling. In Se–H and Te–H complexes, the proton sits at an anti‐bonding site relative to a nearest neighbor silicon atom, but two competitive trigonal structures for S–H are found. All the singly hydrogenated complexes are predicted to behave as shallow donors with levels lying above those of the substitutional S, Se and Te double donors. A comparison of our results with experimental data suggests an assignment of the Si‐NL60 EPR signal to Se–H.