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Feng Guiying; Fang Xiaoyong; Wang Junjun; Zhou Yan; Lu, Ran; Yuan Jie; Cao Maosheng, E-mail: fang@ysu.edu.cn, E-mail: caomaosheng@bit.edu.cn2010
AbstractAbstract
[en] The electronic structures and optical properties of heavily boron (B)-doped zinc blende silicon carbide (β-SiC) have been investigated using the plane-wave pseudo-potential method with the generalized gradient approximation (GGA) based on density functional theory. The doped models SinBCn-1 (n=4, 32) have been constructed by β-SiC unit cell. The calculated results show that the band gap of β-SiC transforms from indirect band gap to direct band gap with band gap shrink after carbon atom is replaced by boron atom. The dielectric constant of heavily B-doped β-SiC in low frequency is found to be remarkably larger, so it may act as a new dielectric material. Furthermore, after B doping, absorption peaks appear in the ultra-violet band (5-20 eV) and infrared band (0-2 eV). The ultra-violet absorption is similar to the undoped β-SiC. The infrared absorption would intensify with the increase of doping concentration, and absorption edge emerges redshift.
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S0921-4526(10)00267-X; Available from http://dx.doi.org/10.1016/j.physb.2010.03.015; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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ALLOYS, BORON ALLOYS, CALCULATION METHODS, CARBIDES, CARBON COMPOUNDS, CHALCOGENIDES, DIELECTRIC PROPERTIES, ELECTRICAL PROPERTIES, ELEMENTS, INORGANIC PHOSPHORS, MATERIALS, NONMETALS, PHOSPHORS, PHYSICAL PROPERTIES, SILICON COMPOUNDS, SORPTION, SULFIDES, SULFUR COMPOUNDS, VARIATIONAL METHODS, ZINC COMPOUNDS
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