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Title: Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n=5–27) nanoclusters

Abstract

As advanced materials for energy storage or conversion applications, metal sulfides with hollow structures are as widely used as supercapacitors and sensors. The geometries and electronic properties of (CdS)2n (n = 5–27) nanocages are calculated here by density functional theory with the gradient corrected Perdew-Burke-Ernzerh of exchange-correlation functional and including the relativistic effect. The obtained results showed that the inner radius and charge-transfers, surface stabilities along with ionic semiconductor and metallic properties of the hollowed (CdS)2n are increased as cage size being increased. The distinct metallic features in large-size (CdS)2n are revealed. Particularly, the calculated energy gaps for (CdS)2n are generally decreased as the size of (CdS)2n being increased, together with absorption spectra moving from short to long wavelength. The photon to current conversion efficiency related energy conversion is discussed. Interestingly, the encapsulated double-layer CdS nanocages have bigger capacity for energy conversion than the monolayer nanocages.

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Shanghai Dianji Univ. (China). Dept. of Arts and Sciences
  2. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
  3. Univ. of Science and Technology of China, Hefei (China). National Synchrotron Radiation Lab.
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Univ. of Science and Technology of China, Hefei (China); Shanghai Dianji Univ. (China)
Sponsoring Org.:
USDOE; Shanghai Dianji Univ. (China); Univ. Student Innovation Program of Shanghai (China)
OSTI Identifier:
1482175
Grant/Contract Number:  
16JCXK02; A1-5701-16-011-03-82
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 762; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; geometry and electronic properties; nanocages; HOMO-LUMO gaps; charge-transfer; energy conversion

Citation Formats

Zhao, Run-Ning, Chen, Rui, Li, Qing, Duan, Yuhua, and Han, Ju-Guang. Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n=5–27) nanoclusters. United States: N. p., 2018. Web. doi:10.1016/j.jallcom.2018.05.240.
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Zhao, Run-Ning, Chen, Rui, Li, Qing, Duan, Yuhua, & Han, Ju-Guang. Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n=5–27) nanoclusters. United States. https://doi.org/10.1016/j.jallcom.2018.05.240
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Zhao, Run-Ning, Chen, Rui, Li, Qing, Duan, Yuhua, and Han, Ju-Guang. Tue . "Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n=5–27) nanoclusters". United States. https://doi.org/10.1016/j.jallcom.2018.05.240. https://www.osti.gov/servlets/purl/1482175.
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@article{osti_1482175,
title = {Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n=5–27) nanoclusters},
author = {Zhao, Run-Ning and Chen, Rui and Li, Qing and Duan, Yuhua and Han, Ju-Guang},
abstractNote = {As advanced materials for energy storage or conversion applications, metal sulfides with hollow structures are as widely used as supercapacitors and sensors. The geometries and electronic properties of (CdS)2n (n = 5–27) nanocages are calculated here by density functional theory with the gradient corrected Perdew-Burke-Ernzerh of exchange-correlation functional and including the relativistic effect. The obtained results showed that the inner radius and charge-transfers, surface stabilities along with ionic semiconductor and metallic properties of the hollowed (CdS)2n are increased as cage size being increased. The distinct metallic features in large-size (CdS)2n are revealed. Particularly, the calculated energy gaps for (CdS)2n are generally decreased as the size of (CdS)2n being increased, together with absorption spectra moving from short to long wavelength. The photon to current conversion efficiency related energy conversion is discussed. Interestingly, the encapsulated double-layer CdS nanocages have bigger capacity for energy conversion than the monolayer nanocages.},
doi = {10.1016/j.jallcom.2018.05.240},
journal = {Journal of Alloys and Compounds},
number = ,
volume = 762,
place = {United States},
year = {Tue May 22 00:00:00 EDT 2018},
month = {Tue May 22 00:00:00 EDT 2018}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.jallcom.2018.05.240
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Cited by: 7 works
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Figures / Tables:

Table 1 Table 1: Symmetries (sym), averaged APT of Cd atoms, dipole moment (Dip), the HOMO and LUMO gaps (Egap), the lowest frequencies (Freq), and the total energy (ET), the averaged atomic binding energies (Eb(2n)), and the fragmentation energies (D(2n,2n-2)) of cage-like (CdS)2n nanoclusters.
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    Works referencing / citing this record:

    A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB) 2n ( n = 6–27, 30) functional nanomaterials
    journal, January 2019

    • Zhao, Run-Ning; Lu, Zi-Chen; Chen, Rui
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 45
    • DOI: 10.1039/c9cp04900b
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      Figure 1 (continued) (p. 24)figure
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