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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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Publication details

The article was received on 15 Mar 2010, accepted on 24 Jun 2010 and first published on 05 Jul 2010


Article type: Paper
DOI: 10.1039/C004151C
Phys. Chem. Chem. Phys., 2010,12, 8620-8631

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    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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