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The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study
文献类型：期刊论文
| 作者 | Xun-Wang Yan; Chunfang Zhang; Guohua Zhong; Dongwei Ma; Miao Gao |
| 刊名 | Journal of Materials Chemistry C
 |
| 出版日期 | 2016 |
| 英文摘要 | The atomic structures and electronic properties of potassium-doped phenanthrene (PHA) with various doping levels have been investigated using first principles calculations based on van der Waals density functional theory (DFT). Our results show that the possible stoichiometric content of potassium in KxPHA compounds is x = 1 or x = 2, corresponding to the structural phases K1-A, K1-B or K2-A. The formation energy of the K2-A phase is 0.32 eV per K atom, which is comparable to the energy of KC8. These K3PHA phases, mentioned in previous reports, have a positive formation energy larger than +0.24 eV per K atom, which should not exist in samples. K2PHA in the K2-A phase is a metal with three bands crossing the Fermi level, and the Fermi surface sheet along G–Z has a cylinder shape associated with the two-dimensional nature of the electronic states. Our calculations suggest that the K2-A phase is the most stable and reasonable structure in K-doped PHA compounds. |
| 收录类别 | SCI |
| 原文出处 | http://pubs.rsc.org/en/content/articlepdf/2016/tc/c6tc04451d |
| 语种 | 英语 |
| WOS记录号 | WOS:000390787600025 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/9812]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | Journal of Materials Chemistry C |
| 推荐引用方式 GB/T 7714 | Xun-Wang Yan,Chunfang Zhang,Guohua Zhong,et al. The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study[J]. Journal of Materials Chemistry C,2016. |
| APA | Xun-Wang Yan,Chunfang Zhang,Guohua Zhong,Dongwei Ma,&Miao Gao.(2016).The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study.Journal of Materials Chemistry C. |
| MLA | Xun-Wang Yan,et al."The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study".Journal of Materials Chemistry C (2016). |
入库方式： OAI收割
来源：深圳先进技术研究院
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