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
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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). |
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