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

Márton Vörös, Adam Gali

Research output: Contribution to journalArticle

42 Citations (Scopus)


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
Issue number16
Publication statusPublished - Oct 23 2009

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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