J Coutinho et al 2003 J. Phys.: Condens. Matter 15 S2809 doi:10.1088/0953-8984/15/39/005
J Coutinho1, V J B Torres1, R Jones2, S Öberg3 and P R Briddon4
Show affiliationsDivacancy–hydrogen complexes (V2H and V2H2) in Si are studied by ab initio modelling using large supercells. Here we pay special attention to their electronic structure, showing that these defects produce deep carrier traps. Calculated electrical gap levels indicate that V2H2 is an acceptor, whereas V2H is amphoteric, with levels close to those of the well known divacancy. Finally our results are compared with the available data from deep level transient spectroscopy and electron paramagnetic resonance experiments.
61.72.J- Point defects and defect clusters
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 39 (8 October 2003)
Received 7 August 2003
Published 19 September 2003
J Coutinho et al 2003 J. Phys.: Condens. Matter 15 S2809
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