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26 April 2024 |
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Dangling bonds in a-Si:H revisited: A combined Multifrequency EPR and DFT Study | | M. Fehr
; A. Schnegg
; B. Rech
; K. Lips
; O. Asthakov
; F. Finger
; G. Pfanner
; C. Freysoldt
; J. Neugebauer
; R. Bittl
; C. Teutloff
; | | Date: |
29 Mar 2011 | | Abstract: | Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy
using S-, X, Q, W-Band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was
employed to study paramagnetic coordination defects in undoped hydrogenated
amorphous silicon (a-Si:H). The improved spectral resolution at high magnetic
field reveals a rhombic splitting of the g-tensor with the following principal
values: g_x=2.0080, g_y=2.0060 and g_z=2.0033 and shows pronounced g-strain,
i.e., the principal values are widely distributed. The multifrequency approach
furthermore yields precise 29Si hyperfine data. Density functional theory (DFT)
calculations on 27 computer-generated a-Si:H dangling-bond models yielded
g-values close to the experimental data but deviating hyperfine interaction
values. We show that paramagnetic coordination defects in a-Si:H are more
delocalized than computer-generated dangling-bond defects and discuss models to
explain this discrepancy. In addition to coordination defects, we observed, for
the first time, paramagnetic centers which show a strong 1H hyperfine
interaction of 320 MHz. These centers are possibly due to paramagnetic
configurations of Si-Si bond-centered hydrogen atoms, or spatially correlated
hydrogen/dangling-bond centers. | | Source: | arXiv, 1103.5641 | | Services: | Forum | Review | PDF | Favorites | |
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