Prediction of graphitelike BC4N from first-principles calculations
作者： Xiaoguang Luo , Zhongyun Liu , Julong He , Bo Xu , Dongli Yu
DOI: 10.1063/1.3078800
关键词:
摘要: We present first-principles calculations of the structural and electronic properties possible graphitelike BC4N constructed from 3r-graphite structure. Our calculation results show that hexagonal structure stacked with one B-N layer two C-C layers has lowest total energy among all structures. The calculated negative formation indicates it may be synthesized 3r-BN. Its stability been further confirmed by mechanical criteria. is a narrow band gap semiconductor.
scitation.org
harvard.edu
aip.org
sci-hub.se 
researchgate.net 参考文章(27)
Mário S. C. Mazzoni, R. W. Nunes, Sérgio Azevedo, H. Chacham, Electronic structure and energetics ofBxCyNzlayered structures Physical Review B. ,vol. 73, pp. 073108- ,(2006) , 10.1103/PHYSREVB.73.073108
Kenjiro Yamada, Shock Synthesis of a Graphitic Boron‐Carbon‐Nitrogen System Journal of the American Ceramic Society. ,vol. 81, pp. 1941- 1944 ,(2005) , 10.1111/J.1151-2916.1998.TB02571.X
Xiaoguang Luo, Xiang-Feng Zhou, Zhongyuan Liu, Julong He, Bo Xu, Dongli Yu, Hui-Tian Wang, Yongjun Tian, Refined Crystal Structure and Mechanical Properties of Superhard BC4N Crystal: First-Principles Calculations Journal of Physical Chemistry C. ,vol. 112, pp. 9516- 9519 ,(2008) , 10.1021/JP801530Z
R.B. Kaner, J. Kouvetakis, C.E. Warble, M.L. Sattler, N. Bartlett, Boron-carbon-nitrogen materials of graphite-like structure Materials Research Bulletin. ,vol. 22, pp. 399- 404 ,(1987) , 10.1016/0025-5408(87)90058-4
Milan Hubáček, Tadao Sato, Preparation and Properties of a Compound in the B-C-N System Journal of Solid State Chemistry. ,vol. 114, pp. 258- 264 ,(1995) , 10.1006/JSSC.1995.1037
Jeffrey P. Nicolich, Ferdinand Hofer, Gerhard Brey, Ralf Riedel, Synthesis and Structure of Three‐Dimensionally Ordered Graphitelike BC2N Ternary Crystals Journal of the American Ceramic Society. ,vol. 84, pp. 279- 282 ,(2004) , 10.1111/J.1151-2916.2001.TB00650.X
Max Born, Kʿun Huang, Dynamical Theory of Crystal Lattices ,(1954)
P.B. Mirkarimi, K.F. McCarty, D.L. Medlin, Review of advances in cubic boron nitride film synthesis Materials Science & Engineering R-reports. ,vol. 21, pp. 47- 100 ,(1997) , 10.1016/S0927-796X(97)00009-0
Amy Y. Liu, Renata M. Wentzcovitch, Marvin L. Cohen, Atomic arrangement and electronic structure of BC 2 N Physical Review B. ,vol. 39, pp. 1760- 1765 ,(1989) , 10.1103/PHYSREVB.39.1760
Xiaoguang Luo, Jiuxing Zhang, Xiaoju Guo, Guanglei Zhang, Julong He, Dongli Yu, Zhongyuan Liu, Yongjun Tian, None, Synthesis of B–C–N nanocrystalline particle by mechanical alloying and spark plasma sintering Journal of Materials Science. ,vol. 41, pp. 8352- 8355 ,(2006) , 10.1007/S10853-006-1078-4