| A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction | |
Yang, Xing1,2; Wang, Yuwei3; Xiao, Ruining1,2; Liu, HX(刘焕香)4 ; Bing, Zhitong5; Zhang, Yang6; Yao, XJ(姚小军)1,2,7 | |
| 2021-01-27 | |
| Source Publication | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| ISSN | 0953-8984 |
| Volume | 33Issue:4 |
| Abstract | 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. |
| Keyword | 2D carbon allotrope semiconductor tunable band gap mechanical properties |
| DOI | 10.1088/1361-648X/abb743 |
| Indexed By | SCIE ; EI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[21775060] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| WOS ID | WOS:000585120400001 |
| Publisher | IOP PUBLISHING LTD |
| EI Accession Number | 20204809546912 |
| EI Keywords | Energy gap |
| EI Classification Number | 741.3 Optical Devices and Systems ; 761 Nanotechnology ; 801.4 Physical Chemistry ; 804 Chemical Products Generally ; 921 Mathematics ; 951 Materials Science |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.lzu.edu.cn/handle/262010/440490 |
| Collection | 药学院 化学化工学院 |
| Corresponding Author | Yao, Xiaojun |
| Affiliation | 1.Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China 2.Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China 3.Shaanxi Univ Chinese Med, Coll Pharm, Shiji Ave, Xian, Shaanxi, Peoples R China 4.Lanzhou Univ, Sch Pharm, Lanzhou 730000, Peoples R China 5.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China 6.Lanzhou Univ, Off Cybersecur & Informatizat, Lanzhou 730000, Peoples R China 7.Macau Univ Sci & Technol, State Key Lab Qual Res Chinese Med, Macau Inst Appl Res Med & Hlth, Taipa, Macau, Peoples R China |
| First Author Affilication | College of Chemistry and Chemical Engineering |
| Corresponding Author Affilication | College of Chemistry and Chemical Engineering |
| Recommended Citation 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). |
| 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). |
| 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). |
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