First-principle analysis of photoelectric properties of silicon-carbon materials with graphene-like honeycomb structure
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- 作者：Wan-Jun Yana ; b ; yanwanjun7817@163.com" class="auth_mail" title="E-mail the corresponding author ; Quan Xiec ; Xin-Mao Qina ; b ; Chun-Hong Zhanga ; b ; Zhong-Zheng Zhanga ; b ; Shi-Yun Zhoua ; b
- 关键词：First principles ; Single-layer SiC ; Geometrical structure ; Electronic properties ; Optical properties
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：336-343
- 全文大小：3398 K
文摘
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Geometrical structure and photoelectric properties of SixC1−x are calculated.
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All structures of SixC1−x are still stable flat structure.
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Substituting Si can open a direct band gap of graphene.
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The band gap of SixC1−x increases from 0.15 to 2.60 eV with increase of Si.
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Si0.50C0.50 has special optical properties in studied series.