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Title: Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles

Abstract

The optical absorption properties of non-crystalline and crystalline Ge nanoparticles with the sizes from ~ 2.5 to 15 Å have been studied at the B3LYP/6-31G level using time-dependent density functional theory. Hydrogen passivation and phosphorus doping on some selected Ge nanoparticles were also calculated. With the increase of cluster size, the optical absorption spectra of the non-crystalline Ge nanoparticles change from many peaks to a continuous broad band and at the same time exhibit a systematic red-shift. Doping phosphorus also causes the absorption spectra to shift toward the lower energy region for both non-crystalline and crystalline Ge nanoparticles. The non-crystalline Ge nanoparticles are found to have stronger absorption in the visible region in comparison with the crystalline ones, regardless phosphorus doping.

Authors:
 [1];  [2];  [1];  [3];  [3]
  1. Qingdao Univ., Shandong (China)
  2. Qingdao Univ., Shandong (China); Jilin Univ., Changchun (China)
  3. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1417994
Alternate Identifier(s):
OSTI ID: 1703418
Report Number(s):
IS-J-9473
Journal ID: ISSN 0927-0256; PII: S0927025617304238; TRN: US1801227
Grant/Contract Number:  
DE-AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 140; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Qin, Wei, Lu, Wen-Cai, Zhao, Li-Zhen, Ho, K. M., and Wang, C. Z. Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles. United States: N. p., 2017. Web. https://doi.org/10.1016/j.commatsci.2017.08.017.
Qin, Wei, Lu, Wen-Cai, Zhao, Li-Zhen, Ho, K. M., & Wang, C. Z. Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles. United States. https://doi.org/10.1016/j.commatsci.2017.08.017
Qin, Wei, Lu, Wen-Cai, Zhao, Li-Zhen, Ho, K. M., and Wang, C. Z. Fri . "Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles". United States. https://doi.org/10.1016/j.commatsci.2017.08.017. https://www.osti.gov/servlets/purl/1417994.
@article{osti_1417994,
title = {Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles},
author = {Qin, Wei and Lu, Wen-Cai and Zhao, Li-Zhen and Ho, K. M. and Wang, C. Z.},
abstractNote = {The optical absorption properties of non-crystalline and crystalline Ge nanoparticles with the sizes from ~ 2.5 to 15 Å have been studied at the B3LYP/6-31G level using time-dependent density functional theory. Hydrogen passivation and phosphorus doping on some selected Ge nanoparticles were also calculated. With the increase of cluster size, the optical absorption spectra of the non-crystalline Ge nanoparticles change from many peaks to a continuous broad band and at the same time exhibit a systematic red-shift. Doping phosphorus also causes the absorption spectra to shift toward the lower energy region for both non-crystalline and crystalline Ge nanoparticles. The non-crystalline Ge nanoparticles are found to have stronger absorption in the visible region in comparison with the crystalline ones, regardless phosphorus doping.},
doi = {10.1016/j.commatsci.2017.08.017},
journal = {Computational Materials Science},
number = C,
volume = 140,
place = {United States},
year = {2017},
month = {9}
}

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    Works referencing / citing this record:

    Predicting the structural evolution of Ge n (3 ≤ n ≤ 20) clusters: an anion photoelectron spectroscopy simulation
    journal, January 2018