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Title: Theoretical Prediction of Si 2–Si 33 Absorption Spectra

Abstract

Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultraviolet region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.

Authors:
 [1];  [1];  [2];  [1];  [1];  [3];  [3]
  1. Qingdao Univ., Shandong (People's Republic of China)
  2. (People's Republic of China)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1396274
Report Number(s):
IS-J-9444
Journal ID: ISSN 1089-5639
Grant/Contract Number:
J15LC21; 21203105; 21273122; 21603114; AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 34; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Zhao, Li -Zhen, Lu, Wen -Cai, Jilin Univ., Jilin, Qin, Wei, Zang, Qing -Jun, Ho, K. M., and Wang, C. Z. Theoretical Prediction of Si2–Si33 Absorption Spectra. United States: N. p., 2017. Web. doi:10.1021/acs.jpca.7b04881.
Zhao, Li -Zhen, Lu, Wen -Cai, Jilin Univ., Jilin, Qin, Wei, Zang, Qing -Jun, Ho, K. M., & Wang, C. Z. Theoretical Prediction of Si2–Si33 Absorption Spectra. United States. doi:10.1021/acs.jpca.7b04881.
Zhao, Li -Zhen, Lu, Wen -Cai, Jilin Univ., Jilin, Qin, Wei, Zang, Qing -Jun, Ho, K. M., and Wang, C. Z. 2017. "Theoretical Prediction of Si2–Si33 Absorption Spectra". United States. doi:10.1021/acs.jpca.7b04881.
@article{osti_1396274,
title = {Theoretical Prediction of Si2–Si33 Absorption Spectra},
author = {Zhao, Li -Zhen and Lu, Wen -Cai and Jilin Univ., Jilin and Qin, Wei and Zang, Qing -Jun and Ho, K. M. and Wang, C. Z.},
abstractNote = {Here, the optical absorption spectra of Si2–Si33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultraviolet region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.},
doi = {10.1021/acs.jpca.7b04881},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 34,
volume = 121,
place = {United States},
year = 2017,
month = 7
}

Journal Article:
Free Publicly Available Full Text
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