Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2004.02.032
Title: Structural and electronic properties of C3N4-nP n (n=0,1,2,3,4)
Authors: Ding, F.
Feng, Y.P. 
Keywords: Carbon nitride
Electronic property
First principles
IV-V alloy
Phosphide
Issue Date: Aug-2004
Citation: Ding, F., Feng, Y.P. (2004-08). Structural and electronic properties of C3N4-nP n (n=0,1,2,3,4). Computational Materials Science 30 (3-4 SPEC. ISS.) : 364-370. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2004.02.032
Abstract: First principles electronic structure method based on the density functional theory and the local density approximation is used to investigate the structural and electronic properties of C3N4-nP n (n=0,1,2,3,4). It is found that the N-rich compounds energetically favor structures with sp2 bonding, while the pseudocubic structure which is characterized by sp3 bonding is preferred by the P-rich compounds. Even though C3N4 is a wide-gap semiconductor, the band gap of C3N4-nPn decreases rapidly when N is gradually substituted with P, and the P-rich compounds are predicted to be metallic or narrow-gap semiconductors. © 2004 Elsevier B.V. All rights reserved.
Source Title: Computational Materials Science
URI: http://scholarbank.nus.edu.sg/handle/10635/98896
ISSN: 09270256
DOI: 10.1016/j.commatsci.2004.02.032
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