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Qin, Wei; Lu, Wen-Cai; Zhao, Li-Zhen; Ho, K. M.; Wang, C. Z.
Ames Laboratory (AMES), Ames, IA (United States). Funding organisation: USDOE (United States)2017
Ames Laboratory (AMES), Ames, IA (United States). Funding organisation: USDOE (United States)2017
AbstractAbstract
[en] 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.
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IS-J--9473; OSTIID--1417994; DE-AC02-07CH11358; Available from https://www.osti.gov/pages/biblio/1417994; DOE Accepted Manuscript full text, or the publishers Best Available Version will be available free of charge after the embargo period; Country of input: United States
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Journal Article
Journal
Computational Materials Science; ISSN 0927-0256;
; v. 140(C); p. 148-158

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