Electronic properties of pseudocubic IV-V compounds with 3:4 stoichiometry: Chemical trends

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	Electronic properties of pseudocubic IV-V compounds with 3:4 stoichiometry: Chemical trends
	Lu, T. Y. ; Zheng, J. C. ; Zheng JC(郑金成)
刊名	http://dx.doi.org/10.1016/j.cplett.2010.10.055
	2010-12-06
关键词	ENERGY LATTICE-CONSTANT THEORETICAL PREDICTION COMPRESSIBILITY NITRIDE PRESSURES STABILITY GERMANIUM GAP SI
英文摘要	Specialized Research Fund for the Doctoral Program of Higher Education [20090121120028]; Natural Science Foundation of Fujian Province, China [2009J01015]; Xiamen University; We perform first-principles calculations based on density functional theory and quasiparticle GW approximation to investigate the chemical trends in mechanical and electronic properties of twelve IV(3)V(4) compounds (IV = C, Si, Ge, and Sn; V = N, P, and As). Our results indicate that these compounds are semiconductors, with the exception of C(3)P(4) and C(3)As(4). While Ge(3)P(4) and Ge(3)As(4) appear to be semimetals within local density approximation, but are, in fact, semiconductors with indirect band gaps, as revealed by GW calculations. We propose an empirical formula of band gaps for IV(3)V(4) compounds that depends only on the nearest-neighbor distance and electronegativity difference. (C) 2010 Elsevier B. V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/69976]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Lu, T. Y.,Zheng, J. C.,Zheng JC. Electronic properties of pseudocubic IV-V compounds with 3:4 stoichiometry: Chemical trends[J]. http://dx.doi.org/10.1016/j.cplett.2010.10.055,2010.
APA	Lu, T. Y.,Zheng, J. C.,&郑金成.(2010).Electronic properties of pseudocubic IV-V compounds with 3:4 stoichiometry: Chemical trends.http://dx.doi.org/10.1016/j.cplett.2010.10.055.
MLA	Lu, T. Y.,et al."Electronic properties of pseudocubic IV-V compounds with 3:4 stoichiometry: Chemical trends".http://dx.doi.org/10.1016/j.cplett.2010.10.055 (2010).