Configuration stability and electronic properties of diamane with boron and nitrogen dopants
文献类型：期刊论文
| 作者 | Niu, Caoping1,2; Zhang, Jie2 ; Zhang, Hanxing1,2; Zhao, Jing1,2; Xia, Wenming1,2; Zeng, Zhi1,2; Wang, Xianlong1,2
|
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2022-05-17 |
| 卷号 | 105 |
| ISSN号 | 2469-9950 |
| DOI | 10.1103/PhysRevB.105.174106 |
| 通讯作者 | Zhang, Jie(jzhang@theory.issp.ac.cn) |
| 英文摘要 | The structural stability and electronic properties of N-doped and B-N-codoped cubic and hexagonal diamane (single-layer diamond) were investigated based on first-principles methods. The N atom tends to stay in the substitutional site rather than the interstitial site, and the most stable configuration is the structure where the N atom is located at the external substitutional site without H saturation. The B and N atoms codoped in diamane tend to gather to form a covalent bond, where N is saturated by H, since the stability of a lone pair of electrons in N is reduced by the B dopant. Moreover, B and N dopants can adjust the bandgap (0???3.52 eV) and reduce the formation energy (FE) of diamane to promote its synthesis. The formation energies of N-doped diamane are not sensitive to N distributions, and diamane containing a vertical B-N bond has the lowest FE due to the attraction between the N-dopant-induced electron and the B-dopant-induced hole. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; DIAMOND FILMS ; GRAPHENE ; CARBON ; TEMPERATURE ; TRANSFORMATION |
| 资助项目 | National Natural Science Foundation of China[U2030114] ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology ; Science Challenge Project[TZ2016001] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000804937800001 |
| 出版者 | AMER PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology ; Science Challenge Project |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/131019]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Zhang, Jie |
| 作者单位 | 1.Univ Sci & Technol China, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Hefei Inst Phys Sci HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Niu, Caoping,Zhang, Jie,Zhang, Hanxing,et al. Configuration stability and electronic properties of diamane with boron and nitrogen dopants[J]. PHYSICAL REVIEW B,2022,105. |
| APA | Niu, Caoping.,Zhang, Jie.,Zhang, Hanxing.,Zhao, Jing.,Xia, Wenming.,...&Wang, Xianlong.(2022).Configuration stability and electronic properties of diamane with boron and nitrogen dopants.PHYSICAL REVIEW B,105. |
| MLA | Niu, Caoping,et al."Configuration stability and electronic properties of diamane with boron and nitrogen dopants".PHYSICAL REVIEW B 105(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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