Optical absorption of diamond nanocrystals from ab initio density-functional calculations

Márton Vörös, A. Gali

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Absorption spectrum of small nanodiamonds, i.e., diamondoids has been recently measured exhibiting features that are not understood. Previous calculations, even beyond standard density-functional theory (DFT), failed to obtain the experimental optical gaps (Eg) of diamondoids. We show that all-electron time-dependent DFT (TD-DFT) calculations including hybrid functional in the TD-DFT kernel are able to provide quantitatively accurate results. Our calculations demonstrate that Rydberg transitions are characteristic even for relatively large nanodiamonds resulting in low Eg. The nonmonotonic size dependence of Eg is explained by symmetry considerations.

Original languageEnglish
Article number161411
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number16
DOIs
Publication statusPublished - Oct 23 2009

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Diamond
Nanocrystals
Light absorption
Nanodiamonds
Density functional theory
Diamonds
nanocrystals
optical absorption
diamonds
density functional theory
Discrete Fourier transforms
Absorption spectra
absorption spectra
Electrons
symmetry
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Optical absorption of diamond nanocrystals from ab initio density-functional calculations. / Vörös, Márton; Gali, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 80, No. 16, 161411, 23.10.2009.

Research output: Contribution to journalArticle

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