Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility

doi:10.1039/c8tc04165b

IHEP OpenIR > 东莞研究部

	Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility
	Liu PF(刘鹏飞); Bo T(薄涛); Liu, PF; Bo, T; Liu, ZF; Eriksson, O; Wang, FW; Zhao, JJ; Wang, BT; Wang BT(王保田)
	2018
发表期刊	JOURNAL OF MATERIALS CHEMISTRY C (IF:5.256[JCR-2016],5.312[5-Year])
ISSN	2050-7526
EISSN	2050-7534
卷号	6 期号:46 页码:12689-12697
文章类型	Article
摘要	Based on first-principles calculations, we propose a new type of two-dimensional (2D) material M2C3 (M = As, Sb, and Bi) showing an infinite hexagonal lattice, in which C atoms adopt sp(2) hybridization and M atoms prefer three-fold coordination with lone pair electrons. Such monolayers are calculated to be stable verified by their moderate cohesive energies, the absence of imaginary modes in their phonon spectra, and the high melting points predicted via molecular dynamics simulations. Sb2C3 and Bi2C3 monolayers possess intrinsic band gaps of 1.58 and 1.23 eV (based on HSE06 calculations), values suitable for photovoltaic applications. The intrinsic acoustic-phonon-limited carrier mobility of the As2C3 sheet can reach up to 4.45 x 10(5) cm(2) V-1 s(-1) for electrons at room temperature, higher than that of (60-200 cm(2) V-1 s(-1)) MoS2 and (approximate to 10(3) cm(2) V-1 s(-1)) few-layer phosphorene, approaching the figure of merit in graphene (3 x 10(5) cm(2) V-1 s(-1)). The well-located band edge and visible light absorption make stretched Sb2C3 a potentially promising optoelectronic material for photocatalytic water splitting. Besides, Sb2C3/As2C3 excitonic solar cells have been proposed, and their power conversion efficiencies are estimated to exceed 23%. First-principles calculations have demonstrated that Sb2C3/Bi2C3 heterojunctions are indeed 2D node-line semimetals in the absence of spin-orbit coupling.
DOI	10.1039/c8tc04165b
关键词[WOS]	POTENTIAL APPLICATIONS ; ELECTRONIC-STRUCTURE ; PHOSPHORUS CARBIDE ; DONOR MATERIALS ; CARBON ; PHASE ; TRANSITION ; PREDICTION ; CRYSTAL ; ELEMENTS
收录类别	SCI ; EI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000451761600030
EI入藏号	20184906203067
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://ir.ihep.ac.cn/handle/311005/286882
专题	东莞研究部中国科学院高能物理研究所_中国散裂中子源
通讯作者	Wang BT(王保田)
作者单位	中国科学院高能物理研究所
第一作者单位	中国科学院高能物理研究所
通讯作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Liu PF,Bo T,Liu, PF,et al. Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility[J]. JOURNAL OF MATERIALS CHEMISTRY C,2018,6(46):12689-12697.
APA	刘鹏飞.,薄涛.,Liu, PF.,Bo, T.,Liu, ZF.,...&王保田.(2018).Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility.JOURNAL OF MATERIALS CHEMISTRY C,6(46),12689-12697.
MLA	刘鹏飞,et al."Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility".JOURNAL OF MATERIALS CHEMISTRY C 6.46(2018):12689-12697.

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