A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction

doi:10.1088/1361-648X/abb743

	A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction
	Yang, Xing 2,3; Wang, Yuwei 4; Xiao, Ruining 2,3; Liu, Huanxiang 5; Bing, Zhitong 6; Zhang, Yang 7; Yao, Xiaojun 1,2,3
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	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.
资助项目	National Natural Science Foundation of China[21775060]
WOS关键词	ANODE MATERIAL ; 3-DIMENSIONAL CARBON ; GRAPHENE ; DYNAMICS ; DIAMOND ; PHASE
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000585120400001
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
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.