Boron-dopant enhanced stability of diamane with tunable band gap
文献类型：期刊论文
| 作者 | Niu, Caoping1,2; Cheng, Ya1,2; Yang, Kaishuai1,2; Zhang, Jie1; Zhang, Hanxing1,2; Zeng, Zhi1,2; Wang, Xianlong1,2
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| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2020-03-27 |
| 卷号 | 32 |
| 关键词 | first-principles diamane boron dopant tunable gap superconductivity |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/ab5f37 |
| 通讯作者 | Wang, Xianlong(xlwang@theory.issp.ac.cn) |
| 英文摘要 | The structural, electronic, and superconducting properties of B-doped cubic and hexagonal diamane (single layer diamond) were investigated based on the first-principles methods. B atom tends to stay in the substitutional site, and the most stable configuration is the structure with vertical B-B dimer. The formation energy of B-doped diamane is lower than the counterpart of pristine diamane indicating that B dopant can facilitate the synthesis of diamane. The configurations with vertical B-B dimers are semiconductors with tunable band gaps, which decrease with the B concentration increasing due to the interaction between B-B dimers. For example, the band gap of 3.125 mol% and 6.25 mol% B-doped cubic diamane is 1.82 eV and 1.44 eV, respectively. Moreover, configurations with meta-stable B distributions are metals, which have comparable superconducting transition temperatures with B-doped diamond (similar to 4 K). |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; POLYCRYSTALLINE DIAMOND ; SUPERCONDUCTIVITY ; GRAPHENE ; CARBON |
| 资助项目 | NSFC[11674329] ; Science Challenge Project[TZ2016001] ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000514688700001 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | NSFC ; Science Challenge Project ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/103897]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Wang, Xianlong |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Niu, Caoping,Cheng, Ya,Yang, Kaishuai,et al. Boron-dopant enhanced stability of diamane with tunable band gap[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2020,32. |
| APA | Niu, Caoping.,Cheng, Ya.,Yang, Kaishuai.,Zhang, Jie.,Zhang, Hanxing.,...&Wang, Xianlong.(2020).Boron-dopant enhanced stability of diamane with tunable band gap.JOURNAL OF PHYSICS-CONDENSED MATTER,32. |
| MLA | Niu, Caoping,et al."Boron-dopant enhanced stability of diamane with tunable band gap".JOURNAL OF PHYSICS-CONDENSED MATTER 32(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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