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Issue 30, 2010
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Predicting crystal structures ab initio: group 14 nitrides and phosphides

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Abstract

Crystal structures are predicted for a range of group 14 nitrides and phosphides with 1 : 1 stoichiometry, following our method of starting from the known structures for a range of binary compounds and looking for trends in the preferred local bonding environments in the optimised structures. We have previously applied this method to predict the structures of carbon nitride and phosphorus carbide. Here, we use a similar approach to predict the structures of silicon and germanium nitrides and phosphides with 1 : 1 stoichiometry. We find that the local bonding environments in the preferred structures for the nitrides are the same as those for the 3 : 4 stoichiometry. For the phosphides, we have found several possible structures with similar energies. Structures containing hypervalent phosphorus must be considered as these are often low in energy, particularly for GeP; these have not been included in previous work. The greater tendency to form hypervalent phosphorus in GeP than SiP can be rationalised by considering the bond enthalpies for the two compositions.

Graphical abstract: Predicting crystal structures ab initio: group 14 nitrides and phosphides

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Article information


Submitted
15 Mar 2010
Accepted
24 Jun 2010
First published
05 Jul 2010

Phys. Chem. Chem. Phys., 2010,12, 8620-8631
Article type
Paper

Predicting crystal structures ab initio: group 14 nitrides and phosphides

J. N. Hart, N. L. Allan and F. Claeyssens, Phys. Chem. Chem. Phys., 2010, 12, 8620
DOI: 10.1039/C004151C

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