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	Structural and electronic properties of c-BC2N supper hard material: An ab initio study
	Zheng, Yongping ; Wei, Ning ; Fan, Zheyong ; Xu, Lanqing ; Huang, Zhigao ; Zheng YP(郑勇平) ; Fan ZY(樊哲勇)
	2011
关键词	Atoms Calculations Energy gap Hardness Nanoscience Structural design Structural properties
英文摘要	Conference Name:2011 International Conference on Frontier of Nanoscience and Technology, ICFNST 2011. Conference Address: Kunming, China. Time:September 28, 2011 - September 29, 2011.; In this paper, first-principles calculations are performed to study the influence of atomic design on the structural and electronic properties of pseudo-cubic BC2N. The calculated results indicate that atomic structures and bond configurations have significant effects on the electronic properties. From band structure and total density of state, it is found that there exist five semiconductor configurations and two semi-metal configurations in pesudo-cubic BC2N. Within LDA approximation, the predicted band gaps vary from 0.7 eV to 2.6 eV for the five semiconductor configurations. A recently proposed band gap calculation method, termed Δ-sol method, is applied to correct the obtained energy band gaps, and the corrected range is from 2.9 eV to 4.4 eV. These results indicate that the band gap tuning in super hard materials can be implemented via atomic design.
语种	英语
出处	http://dx.doi.org/10.4028/www.scientific.net/MSF.694.676
出版者	Trans Tech Publications Ltd
内容类型	其他
源URL	[http://dspace.xmu.edu.cn/handle/2288/86349]
专题	物理技术－会议论文
推荐引用方式 GB/T 7714	Zheng, Yongping,Wei, Ning,Fan, Zheyong,et al. Structural and electronic properties of c-BC2N supper hard material: An ab initio study. 2011-01-01.

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