Journal of Physical Chemistry B, volume 109, issue 42, pages 19650-19656
Surface Effects on Capped and Uncapped Nanocrystals
2
Instytut Fizyki, UMK, Grudziadzka 5, 87-100 Torun, Poland
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Publication type: Journal Article
Publication date: 2005-10-01
Journal:
Journal of Physical Chemistry B
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
Surface effects significantly influence the functionality of semiconductor nanocrystals. A theoretical understanding of these effects requires an atomic-scale description of the surface. We present an atomistic tight-binding theory of the electronic and optical properties of passivated and unpassivated CdS nanocrystals and CdS/ZnS core/shell nanocrystals. Fully passivated dots, with all dangling bonds saturated, have no surface states in the fundamental band gap, and all near-band-edge states are quantum-confined internal states. When surface anion dangling bonds are unpassivated, an anion-derived, narrow (bandwidth 0.05 eV), surface-state band lies 0.5 eV above the valence band edge, and a broader (0.2 eV) band of back-bonded surface states exists in the gap just above the valence band edge. When surface cation dangling bonds are unpassivated, a broad band of mixed surface/internal states exists above the conduction band edge. Partial passivation can push internal levels above the internal levels of a fully passivated dot or into the band gap. Because of this sensitivity to passivation, explicit models for surface effects are needed to describe accurately internal states. Capping the CdS dot with ZnS reduces the effect of the surface on the internal electronic states and optical properties. Six monolayers of ZnS are needed to eliminate the influence of any surface states on the internal states.
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Citations by publishers
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5
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25
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1 publication, 1.35%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Bryant G. W., Jaskolski W. Surface Effects on Capped and Uncapped Nanocrystals // Journal of Physical Chemistry B. 2005. Vol. 109. No. 42. pp. 19650-19656.
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Bryant G. W., Jaskolski W. Surface Effects on Capped and Uncapped Nanocrystals // Journal of Physical Chemistry B. 2005. Vol. 109. No. 42. pp. 19650-19656.
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TY - JOUR
DO - 10.1021/jp0535543
UR - https://doi.org/10.1021/jp0535543
TI - Surface Effects on Capped and Uncapped Nanocrystals
T2 - Journal of Physical Chemistry B
AU - Bryant, Garnett W.
AU - Jaskolski, W.
PY - 2005
DA - 2005/10/01 00:00:00
PB - American Chemical Society (ACS)
SP - 19650-19656
IS - 42
VL - 109
SN - 1520-6106
SN - 1520-5207
ER -
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@article{2005_Bryant,
author = {Garnett W. Bryant and W. Jaskolski},
title = {Surface Effects on Capped and Uncapped Nanocrystals},
journal = {Journal of Physical Chemistry B},
year = {2005},
volume = {109},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/jp0535543},
number = {42},
pages = {19650--19656},
doi = {10.1021/jp0535543}
}
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Bryant, Garnett W., and W. Jaskolski. “Surface Effects on Capped and Uncapped Nanocrystals.” Journal of Physical Chemistry B, vol. 109, no. 42, Oct. 2005, pp. 19650-19656. https://doi.org/10.1021/jp0535543.