A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction
文献类型：期刊论文
| 作者 | Yang, Xing2,3; Wang, Yuwei4; Xiao, Ruining2,3; Liu, Huanxiang5; Bing, Zhitong6 ; Zhang, Yang7; Yao, Xiaojun1,2,3
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| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
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| 出版日期 | 2021-01-27 |
| 卷号 | 33期号:4页码:10 |
| 关键词 | 2D carbon allotrope semiconductor tunable band gap mechanical properties |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/abb743 |
| 通讯作者 | Yao, Xiaojun(xjyao@lzu.edu.cn) |
| 英文摘要 | Two-dimensional (2D) carbon materials with an appropriate band gap play important roles in the various electronics fields. Here, based on first-principles calculations, we predict a new 2D carbon allotrope containing 32 atoms, consists of pentagonal, hexagonal, octagonal and decagonal rings. This new allotrope is named as Po-C32, which possesses P4/MMM symmetry with a tetragonal lattice and has a vertical distance of 2.22 angstrom between the uppermost and undermost atoms. The cohesive energy, phonon band structure, ab initio molecular dynamics simulations and elastic constants fitting confirm Po-C32 has high stabilities. The fitted in-plane Young's modulus and Poisson's ratio along a and b directions are Y-a = Y-b = 244 N m(-1) and v(a) = v(b) = 0.14, respectively, exhibiting the same mechanical properties along a and b directions. Interestingly, Po-C32 is a semiconductor with a direct band gap of 2.05 eV, comparable to that of phosphorene, exhibiting great potential in nanoelectronics. Moreover, two stable derivative allotropes are also predicted based on Po-C32. Po-C24-3D is an indirect narrow band gap (1.02 eV) semiconductor, while Po-C32-3D possesses a wider indirect band gap of 3.90 eV, which can be also applied in optoelectronic device. |
| WOS关键词 | ANODE MATERIAL ; 3-DIMENSIONAL CARBON ; GRAPHENE ; DYNAMICS ; DIAMOND ; PHASE |
| 资助项目 | National Natural Science Foundation of China[21775060] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000585120400001 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://119.78.100.186/handle/113462/139403]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Yao, Xiaojun |
| 作者单位 | 1.Macau Univ Sci & Technol, State Key Lab Qual Res Chinese Med, Macau Inst Appl Res Med & Hlth, Taipa, Macau, Peoples R China 2.Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China 3.Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China 4.Shaanxi Univ Chinese Med, Coll Pharm, Shiji Ave, Xian, Shaanxi, Peoples R China 5.Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China 6.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China 7.Lanzhou Univ, Off Cybersecur & Informatizat, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Xing,Wang, Yuwei,Xiao, Ruining,et al. A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2021,33(4):10. |
| APA | Yang, Xing.,Wang, Yuwei.,Xiao, Ruining.,Liu, Huanxiang.,Bing, Zhitong.,...&Yao, Xiaojun.(2021).A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction.JOURNAL OF PHYSICS-CONDENSED MATTER,33(4),10. |
| MLA | Yang, Xing,et al."A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction".JOURNAL OF PHYSICS-CONDENSED MATTER 33.4(2021):10. |
入库方式： OAI收割
来源：近代物理研究所
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