兰州大学机构库 >药学院
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 PublicationJOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
Volume33Issue:4
AbstractTwo-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.
Keyword2D carbon allotrope semiconductor tunable band gap mechanical properties
DOI10.1088/1361-648X/abb743
Indexed BySCIE ; EI
Language英语
Funding ProjectNational Natural Science Foundation of China[21775060]
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000585120400001
PublisherIOP PUBLISHING LTD
EI Accession Number20204809546912
EI KeywordsEnergy gap
EI Classification Number741.3 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
Identifierhttp://ir.lzu.edu.cn/handle/262010/440490
Collection药学院
化学化工学院
Corresponding AuthorYao, Xiaojun
Affiliation1.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 AffilicationCollege of Chemistry and Chemical Engineering
Corresponding Author AffilicationCollege 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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