Journal of Physical Chemistry C, volume 120, issue 20, pages 11288-11298
Comprehensive Ab Initio Study of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity
Publication type: Journal Article
Publication date: 2016-05-13
Journal:
Journal of Physical Chemistry C
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron “static” and time-dependent density functional theory (DFT, TDFT), using the well-tested B3LYP and other properly chosen functional(s). Our raw ab initio results for all these properties for hydrogen-passivated nanocrystals of various growth models and sizes from 1 to 32 A are subsequently fitted, using power-law dependence with judicially selected exponents, based on dimensional and other plausibility arguments. As a result, we can not only reproduce with excellent accuracy known experimental and well-tested theoretical results in the regions of overlap but also extrapolate successfully all the way to infinity, reproducing the band gap of crystalline silicon with almost chemical accuracy as well as the cohesive energy of the infinite crystal with very good accuracy. Thus, our r...
Top-30
Citations by journals
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Journal of Applied Physics
1 publication, 4.76%
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Scientific Reports
1 publication, 4.76%
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Nanoscale Research Letters
1 publication, 4.76%
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Nanotechnology
1 publication, 4.76%
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Carbon
1 publication, 4.76%
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Materials Letters
1 publication, 4.76%
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1 publication, 4.76%
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Physica E: Low-Dimensional Systems and Nanostructures
1 publication, 4.76%
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Computer Physics Communications
1 publication, 4.76%
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Langmuir
1 publication, 4.76%
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1 publication, 4.76%
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Molecular Physics
1 publication, 4.76%
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Russian Chemical Reviews
1 publication, 4.76%
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Chemical Physics Letters
1 publication, 4.76%
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Citations by publishers
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Elsevier
6 publications, 28.57%
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Springer Nature
4 publications, 19.05%
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Royal Society of Chemistry (RSC)
3 publications, 14.29%
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American Institute of Physics (AIP)
1 publication, 4.76%
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IOP Publishing
1 publication, 4.76%
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American Chemical Society (ACS)
1 publication, 4.76%
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Taylor & Francis
1 publication, 4.76%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 4.76%
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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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Niaz S. et al. Comprehensive Ab Initio Study of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity // Journal of Physical Chemistry C. 2016. Vol. 120. No. 20. pp. 11288-11298.
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Niaz S., Zdetsis A. D. Comprehensive Ab Initio Study of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity // Journal of Physical Chemistry C. 2016. Vol. 120. No. 20. pp. 11288-11298.
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TY - JOUR
DO - 10.1021/acs.jpcc.6b02955
UR - https://doi.org/10.1021/acs.jpcc.6b02955
TI - Comprehensive Ab Initio Study of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity
T2 - Journal of Physical Chemistry C
AU - Niaz, Shanawer
AU - Zdetsis, Aristides D.
PY - 2016
DA - 2016/05/13 00:00:00
PB - American Chemical Society (ACS)
SP - 11288-11298
IS - 20
VL - 120
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2016_Niaz,
author = {Shanawer Niaz and Aristides D. Zdetsis},
title = {Comprehensive Ab Initio Study of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity},
journal = {Journal of Physical Chemistry C},
year = {2016},
volume = {120},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/acs.jpcc.6b02955},
number = {20},
pages = {11288--11298},
doi = {10.1021/acs.jpcc.6b02955}
}
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Niaz, Shanawer, et al. “Comprehensive Ab Initio Study of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity.” Journal of Physical Chemistry C, vol. 120, no. 20, May. 2016, pp. 11288-11298. https://doi.org/10.1021/acs.jpcc.6b02955.