Tuning the optical gap of nanometer-size diamond cages by sulfurization: A time-dependent density functional study

Márton Vörös, Tamás Demjén, Tibor Szilvási, Adam Gali

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The optical gap of nanometer sized diamond cages, i.e., diamondoids, lies in the ultraviolet spectral region. Here we show by hybrid functional based time-dependent density-functional calculations that, by varying the number of CS double bonds at the surface of diamondoids, the absorption onset can be tuned toward the infrared spectral region. Our finding has an important implication for invivo biological applications where toxic and unstable dye molecules may be substituted by the luminescent sulfurized diamondoids.

Original languageEnglish
Article number267401
JournalPhysical review letters
Volume108
Issue number26
DOIs
Publication statusPublished - Jun 26 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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