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First-principles studies of structural and electronic properties of layered C3N phases

✍ Scribed by Qianku Hu; Qinghua Wu; Haiyan Wang; Julong He; Guanglei Zhang

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
413 KB
Volume
249
Category
Article
ISSN
0370-1972

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✦ Synopsis

Abstract

The structural and electronic properties of layered C~3~N compound have been studied using ab initio pseudopotential density‐functional method within the local‐density approximation. Total energy, lattice constant, band structure, and electron density of state are calculated. Among three possible C~3~N monolayer configurations, the monolayer‐I structure with the highest symmetry is the most stable and predicted to be a narrowgap semiconductor with an indirect gap about 0.283 eV. Among four possible C~3~N stacking configurations constructed from hexagonal BN and graphite structures, C~3~N‐IV constructed from hexagonal BN is expected to be the most stable structure and has metallic conducting behavior. The structural stability of layered C~3~N has also been checked by the calculations of the formation energies, elastic constants, and phonon frequencies.

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