| 掺杂石墨二炔电子结构的第一性原理研究 |
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| 作者姓名： | 张紫涵 崔慧娟 闫清波 苏刚 |
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| 作者单位： | 1. 中国科学院大学物理科学学院, 北京 100049;
2. 北京建筑大学理学院, 北京 102616;
3. 中国科学院大学材料科学与光电技术学院, 北京 100049 |
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| 基金项目： | 国家自然科学基金（11474279）资助 |
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| 摘 要： | 石墨二炔是近年实验上成功合成的一种新型二维碳材料，具有独特的结构、丰富的化学键和电子性质，拥有巨大的应用潜力。使用基于密度泛函理论的第一性原理方法，系统研究硅、锗、硼、氮、磷单元素替位掺杂的石墨二炔以及硼-氮、硼-磷双元素共掺杂的石墨二炔的电子结构。发现硅、锗掺杂的石墨二炔和硼-氮、硼-磷共掺杂的石墨二炔依然是半导体，带隙大小在0.004~0.49 eV；而硼、氮、磷掺杂的石墨二炔都变成了金属。本研究可为实验上通过掺杂手段调节石墨二炔的带隙和费米面位置提供理论依据。
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| 关 键 词： | 石墨二炔 第一性原理计算 掺杂 电子结构 |
| 收稿时间： | 2018-04-20 |
| 修稿时间： | 2018-05-15 |
First-principles study on electronic structures of doped graphdiynes |
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| Authors: | ZHANG Zihan CUI Huijuan YAN Qingbo SU Gang |
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| Institution: | 1. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
2. School of Science, Beijing University of Civil Engineering and Architecture, Beijing 102616, China;
3. College of Materials Science and Opto-Electronic Technology, University of Chinese |
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| Abstract: | Graphdiyne is a new type of two-dimensional carbon material successfully synthesized in recent years. It has a peculiar structure, rich hybrid bonds, and interesting electronic properties, and has a wide range of potential applications. We perform the first-principles calculations based on density functional theory to study the silicon, germanium, boron, nitrogen, and phosphorus doped graphdiynes and boron-nitrogen and boron-phosphorus co-doped graphdiynes systematically. Our results show that Si and Ge doped graphdiynes and B-N and B-P co-doped graphdiynes are semiconductors with band gaps from 0.004 to 0.49 eV, and B, N, and P doped graphdiynes all become conductors. The present study on the band structures of doped graphdiynes helps to engineer the band gap of graphdiyne and manipulate Fermi level of graphdiyne. |
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| Keywords: | graphdiyne first-principles calculations doping electronic structure |
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