Journal article

Publication year: 2009

Pages: 823-830

Journal: Molecular Physics

Volume number: 107

Issue number: 8-12

Open access status: Green

DOI Link: https://doi.org/10.1080/00268970802649625

Publisher: Taylor and Francis Group

Abstract: 

A density functional theory study is presented on changes in band gap
effects of nanodiamonds (hydrogen terminated diamond-like molecules,
diamondoids) depending on size, shape, and the incorporation of
heteroatom functionalities. Strong quantum confinement effects were
identified at particle sizes from 0.5 to at least 2 nm, when the band
gaps of these nanodiamonds are reduced to 6.7 eV. Octahedral and
tetrahedral nanodiamonds show the same trends in band gap narrowing, and
it is the dimension rather than the shape/morphology of the
nanodiamonds that alters the band gaps. Band gap tuning through external
(by C–H bond substitution) or internal (by replacing CH or CH₂
moieties) doping is non-additive for the same dopant. Push-pull doping,
with electron donating and electron withdrawing groups is most
effective and reduces the band gaps of diamondoids to that of bulk
diamond. Further reductions down to 1–2 eV are conceivable with charged
external substituents. The combination of increasing the size of the
nanodiamond and push-pull doping are likely to make these materials
highly valuable for semiconductor applications.

Harvard Citation style: Fokin, A. and Schreiner, P. (2009) Band gap tuning in nanodiamonds: first principle computational studies, Molecular Physics, 107(8-12), pp. 823-830. https://doi.org/10.1080/00268970802649625

APA Citation style: Fokin, A., & Schreiner, P. (2009). Band gap tuning in nanodiamonds: first principle computational studies. Molecular Physics. 107(8-12), 823-830. https://doi.org/10.1080/00268970802649625