Issue 9, 2015

Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials

Abstract

Antimony selenide (antimonselite, Sb2Se3) is a versatile functional material with emerging applications in solar cells. It also provides an intriguing prototype to study different modes of bonding in solid chalcogenides, all within one crystal structure. In this study, we unravel the complex bonding nature of crystalline Sb2Se3 by using an orbital-based descriptor (the crystal orbital Hamilton population, COHP) and by analysing phonon properties and interatomic force constants. We find particularly interesting behaviour for the medium-range Sb⋯Se contacts, which still contribute significant stabilisation but are much softer than the “traditional” covalent bonds. These results have implications for the assembly of Sb2Se3 nanostructures, and bond-projected force constants appear as a useful microscopic descriptor for investigating a larger number of chalcogenide functional materials in the future.

Graphical abstract: Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials

Supplementary files

Article information

Article type
Edge Article
Submitted
06 Mar 2015
Accepted
29 Jun 2015
First published
29 Jun 2015
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2015,6, 5255-5262

Author version available

Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials

V. L. Deringer, R. P. Stoffel, M. Wuttig and R. Dronskowski, Chem. Sci., 2015, 6, 5255 DOI: 10.1039/C5SC00825E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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