Please use this identifier to cite or link to this item:
https://doi.org/10.1016/j.commatsci.2004.02.032
DC Field | Value | |
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dc.title | Structural and electronic properties of C3N4-nP n (n=0,1,2,3,4) | |
dc.contributor.author | Ding, F. | |
dc.contributor.author | Feng, Y.P. | |
dc.date.accessioned | 2014-10-16T09:52:44Z | |
dc.date.available | 2014-10-16T09:52:44Z | |
dc.date.issued | 2004-08 | |
dc.identifier.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 | |
dc.identifier.issn | 09270256 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/98896 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.commatsci.2004.02.032 | |
dc.source | Scopus | |
dc.subject | Carbon nitride | |
dc.subject | Electronic property | |
dc.subject | First principles | |
dc.subject | IV-V alloy | |
dc.subject | Phosphide | |
dc.type | Conference Paper | |
dc.contributor.department | PHYSICS | |
dc.description.doi | 10.1016/j.commatsci.2004.02.032 | |
dc.description.sourcetitle | Computational Materials Science | |
dc.description.volume | 30 | |
dc.description.issue | 3-4 SPEC. ISS. | |
dc.description.page | 364-370 | |
dc.description.coden | CMMSE | |
dc.identifier.isiut | 000223121500028 | |
Appears in Collections: | Staff Publications |
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