Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2004.11.014
Title: Relative stability and electronic properties of group IV phosphides and nitrides
Authors: Feng, Y.P. 
Lim, A.T.-L. 
Huang, M.
Ding, F.
Zheng, J.-C.
Keywords: Electronic structure
First principles
Nitride
Phosphide
Issue Date: May-2006
Citation: Feng, Y.P., Lim, A.T.-L., Huang, M., Ding, F., Zheng, J.-C. (2006-05). Relative stability and electronic properties of group IV phosphides and nitrides. Computational Materials Science 36 (1-2) : 65-72. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2004.11.014
Abstract: The structures and electronic properties of binary alloys C 3N4 and C3P4 were examined closely using first principles method based on the density functional theory and the local density approximation. Our calculations revealed that electronegativity plays a dominant role in determining the electronic properties of these compounds. Different crystal structures are preferred by the nitride and phosphide because of the different bonding preferences of nitrogen and phosphorus. The relative stability of these two phases changes gradually with composition in the ternary alloy C3N4-nPn, but the electronic properties change drastically in the presence of phosphorus. Other group IV phosphides and nitrides show similar properties and trends, except some deviations by Sn3N4 and Sn3P 4. © 2005 Elsevier B.V. All rights reserved.
Source Title: Computational Materials Science
URI: http://scholarbank.nus.edu.sg/handle/10635/98867
ISSN: 09270256
DOI: 10.1016/j.commatsci.2004.11.014
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