Issue 28, 2018

Design of novel graphdiyne-based materials with large second-order nonlinear optical properties

Abstract

In this study, we designed a series of new alkali metal-adsorbed graphdiyne (GDY) structures (denoted as AM3@GDY (AM = Li, Na, K)) with an intramolecular electron donor–acceptor framework using density functional theory calculations. It is found that the three alkali metals are energetically preferred to be adsorbed on the three hollows of the largely delocalized π-conjugated GDY surface, while the adsorption of alkali metals largely affects the electronic properties of the complexes, and reduces the vertical ionization potentials. More interestingly, the doping of alkali metal atoms dramatically enhances the static first hyperpolarizabilities (βtot) of AM3@GDY, of which the K3@GDY cluster possesses a remarkably giant βtot value of ∼1.61 × 105 a.u., which is enough for it to exhibit strong nonlinear optical (NLO) behavior. These findings may provide new insights into the design of novel graphdiyne-based NLO materials and promote further potential applications in optoelectronic nanodevices.

Graphical abstract: Design of novel graphdiyne-based materials with large second-order nonlinear optical properties

Supplementary files

Article information

Article type
Paper
Submitted
03 Maijs 2018
Accepted
20 Jūn. 2018
First published
25 Jūn. 2018

J. Mater. Chem. C, 2018,6, 7576-7583

Design of novel graphdiyne-based materials with large second-order nonlinear optical properties

X. Li, J. Mater. Chem. C, 2018, 6, 7576 DOI: 10.1039/C8TC02146E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements