Issue 2, 2011
From the journal:

Physical Chemistry Chemical Physics

Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation

Filippo De Angelis*a  and  Lidia Armelaob  

* Corresponding authors

a Istituto CNR di Scienze e Tecnologie Molecolari (CNR-ISTM), c/o Dipartimento di Chimica, Università degli Studi di Perugia, Via Elce di Sotto 8, Perugia, Italy
E-mail: filippo@thch.unipg.it

b Istituto CNR di Scienze e Tecnologie Molecolari (CNR-ISTM), c/o Dipartimento di Chimica, Università degli Studi di Padova, Via Marzolo 1, Padova, Italy

Abstract

We report on the first principles computational modeling of the electronic and optical properties of ZnO nanosystems. 1D, 2D and 3D ZnO nanostructures with different characteristic size are examined and their lowest optical transition energies are calculated by hybrid TDDFT to investigate the effect of quantum confinement on the optical properties of the systems. For a realistic 3D nanoparticle model we evaluate the influence of oxygen vacancies, including relaxation of the excited states, on the photoluminescence process. The results are in quantitative agreement with experimental data, indicating that neutral oxygen vacancies are likely at the origin of green emission in the ZnO nanostructure. The calculated emission process corresponds to radiative decay from a long-living triplet state, in agreement with the experimental evidence of ∼μs emission lifetime and with the results of optically detected magnetic resonance experiments.

Graphical abstract: Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/C0CP01234C
Article type
Paper
Submitted
19 Jul 2010
Accepted
22 Sep 2010
First published
29 Oct 2010

Phys. Chem. Chem. Phys., 2011,13, 467-475

Permissions

Request permissions

Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation

F. De Angelis and L. Armelao, Phys. Chem. Chem. Phys., 2011, 13, 467 DOI: 10.1039/C0CP01234C

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