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Nitrogen–Hydrogen Defects in GaP
Author(s) -
Dixon P.,
Richardson D.,
Jones R.,
Latham C.D.,
Öberg S.,
Torres V.J.B.,
Briddon P.R.
Publication year - 1998
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/(sici)1521-3951(199812)210:2<321::aid-pssb321>3.0.co;2-g
Subject(s) - overtone , atomic physics , hydrogen , density functional theory , ab initio , nitrogen , hydrogen atom , ab initio quantum chemistry methods , atom (system on chip) , absorption (acoustics) , chemistry , charge (physics) , molecular physics , materials science , isotopic shift , isotope , computational chemistry , molecule , physics , spectral line , group (periodic table) , organic chemistry , quantum mechanics , astronomy , computer science , composite material , embedded system
Models of the nitrogen–hydrogen defect in GaP, which contain one and two H atoms, are investigated using ab initio density functional cluster theory. We find that a single H atom binding to N possesses two infrared absorption frequencies close to those attributed to an NH 2 defect. The modes shift with its charge state consistent with the photo‐sensitivity found for the defect. A third mode observed for this centre is assumed to be an overtone of the bend mode. The isotope shifts of the calculated modes are in excellent agreement with experiment in contrast with the model which contains two H atoms.