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Title: Optical absorption properties of Ge 2–44 and P-doped Ge nanoparticles

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:
Report Number(s):
IS-J-9473
Journal ID: ISSN 0927-0256; PII: S0927025617304238; TRN: US1801227
Grant/Contract Number:
DE-AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 140; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1417994