Issue 65, 2014

Polygermanes: bandgap engineering via tensile strain and side-chain substitution

Abstract

Successful synthesis of the phenylisopropyl hexagermane (Chem. Commun. 2013, 49, 8380) offers an exciting opportunity to synthesize a new class of low-dimensional germanium compounds with novel optical and electronic properties. Using the phenylisopropyl hexagermane as a model template, we have performed an ab initio study of electronic properties of polygermanes. Our density functional theory calculations show that the polygermane is a quasi-one-dimensional semiconductor with a direct bandgap, and its valence and conduction bands are mainly contributed by the skeletal Ge atoms. We have also explored effects of tensile and compressive strains and various side-chain substituents on the bandgap. The bandgap of polygermanes can be reduced upon attaching larger-sized substituents to the side chains. More importantly, applying a tensile/compressive strain can modify the bandgap of polygermanes over a wide range. For poly(diphenlygermane), the tensile strain can result in significant bandgap reduction due to the increasingly delocalized charge density in the conduction band. Moreover, a strong compressive strain can induce a direct-to-indirect semiconductor transition owing to the change made in the band-edge states. A similar strain effect is seen in polystannanes as well.

Graphical abstract: Polygermanes: bandgap engineering via tensile strain and side-chain substitution

Supplementary files

Article information

Article type
Communication
Submitted
21 May 2014
Accepted
22 Jun 2014
First published
23 Jun 2014
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2014,50, 9126-9129

Author version available

Polygermanes: bandgap engineering via tensile strain and side-chain substitution

W. Fa and X. C. Zeng, Chem. Commun., 2014, 50, 9126 DOI: 10.1039/C4CC03907F

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, 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 commercial 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