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Configuration dependence of the electronic structure and optical properties of BC 2 N alloys
Author(s) -
Chen Shiyou,
Gong X. G.,
Wei SuHuai
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200880541
Subject(s) - alloy , superlattice , band gap , polar , electronic structure , electronic band structure , materials science , electric field , condensed matter physics , atomic physics , chemistry , crystallography , computational chemistry , physics , optoelectronics , metallurgy , quantum mechanics , astronomy
Using the first‐principles band structure and total energy method, we have studied the general trend of physical properties of the BC 2 N alloy as a function of atomic configurations. We found that the mechanical properties of the BC 2 N alloy are basically determined by the bond components: structures with more C–C and B–N bonds have low energy, high density, and high bulk and shear moduli, which validates the so called the bond counting rule. We also show that the electronic and optical properties of the BC 2 N alloy are more sensitive to the atomic configuration, thus could be used in future experimental measurement to identify the atomic configuration of BC 2 N samples. A strong internal electric field produced by the polar interfaces is observed in the long period BC 2 N n × n (111) superlattices, which explains the significant band gap decrease as the period n increases. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)