Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/98007
Title: Stability and electronic properties of carbon phosphide compounds with 1:1 stoichiometry
Authors: Zheng, J.-C.
Payne, M.C.
Feng, Y.P. 
Lim, A.T.-L. 
Issue Date: Apr-2003
Source: Zheng, J.-C.,Payne, M.C.,Feng, Y.P.,Lim, A.T.-L. (2003-04). Stability and electronic properties of carbon phosphide compounds with 1:1 stoichiometry. Physical Review B - Condensed Matter and Materials Physics 67 (15) : 1531051-1531054. ScholarBank@NUS Repository.
Abstract: The stability and electronic properties of various structures of carbon phosphide as well as other possible group IV-V compounds with 1:1 stoichiometry have been examined using first-principles calculations. Similar to CN, layered structures of CP are found to be energetically stable. Among all the structures considered in this study, the GaSe-like layered structure with fourfold coordination of group-IV atoms and threefold coordination of group-V atoms is energetically favorable for all group IV-V compounds except for the heaviest compound SnSb. The low-energy GaSe-like structure of CP has semiconductor characteristics, while other structures show metallic properties. With gradual change of group-IV element from C to Sn, and group-V element from N to Sb, sp3 hybridization becomes energetically favorable.
Source Title: Physical Review B - Condensed Matter and Materials Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/98007
ISSN: 01631829
Appears in Collections:Staff Publications

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