Silicon nano-crystals (NCs) are potential candidates for enhancing and tuning optical properties of silicon for optoelectronic and photo-voltaic applications. Due to the high surface-to-volume ratio, however, optical properties of NC result from the interplay of quantum confinement and surface effects. In this work, we show that both the spatial position of surface terminants and their relative positions have strong effects on NC properties as well. This is accomplished by investigating the ground-state HOMO-LUMO band-gap, the photo-absorption spectra, and the localization and overlap of HOMO and LUMO orbital densities for prototype ∼1.2 nm Si32–xH42–2xOx hydrogenated silicon NC with bridged oxygen atoms as surface terminations. It is demonstrated that the surface passivation geometry significantly alters the localization center and thus the overlap of frontier molecular orbitals, which correspondingly modifies the electronic and optical properties of NC.
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28 November 2015
Research Article|
November 30 2015
On the role of spatial position of bridged oxygen atoms as surface passivants on the ground-state gap and photo-absorption spectrum of silicon nano-crystals
Sanaz Nazemi
;
Sanaz Nazemi
1School of Electrical and Computer Engineering,
University of Tehran
, Tehran 14395-515, Iran
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Mahdi Pourfath;
Mahdi Pourfath
a)
1School of Electrical and Computer Engineering,
University of Tehran
, Tehran 14395-515, Iran
2Institute for Microelectronics,
Technische Universität Wien
, Gusshausstrasse 27-29/E360, Wien A-1040, Austria
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Ebrahim Asl Soleimani;
Ebrahim Asl Soleimani
1School of Electrical and Computer Engineering,
University of Tehran
, Tehran 14395-515, Iran
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Hans Kosina
Hans Kosina
2Institute for Microelectronics,
Technische Universität Wien
, Gusshausstrasse 27-29/E360, Wien A-1040, Austria
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a)
Electronic addresses: [email protected] and [email protected]
J. Appl. Phys. 118, 205303 (2015)
Article history
Received:
July 31 2015
Accepted:
November 10 2015
Citation
Sanaz Nazemi, Mahdi Pourfath, Ebrahim Asl Soleimani, Hans Kosina; On the role of spatial position of bridged oxygen atoms as surface passivants on the ground-state gap and photo-absorption spectrum of silicon nano-crystals. J. Appl. Phys. 28 November 2015; 118 (20): 205303. https://doi.org/10.1063/1.4936310
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