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

doi:10.1039/c8tc04165b

	Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility
	Wang BT(王保田); Liu PF(刘鹏飞); Bo T(薄涛); Liu, PF; Bo, T; Liu, ZF; Eriksson, O; Wang, FW; Zhao, JJ; Wang, BT
刊名	JOURNAL OF MATERIALS CHEMISTRY C
	2018
卷号	6 期号:46 页码:12689-12697
ISSN号	2050-7526
DOI	10.1039/c8tc04165b
文献子类	Article
英文摘要	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.
电子版国际标准刊号	2050-7534
WOS关键词	POTENTIAL APPLICATIONS ; ELECTRONIC-STRUCTURE ; PHOSPHORUS CARBIDE ; DONOR MATERIALS ; CARBON ; PHASE ; TRANSITION ; PREDICTION ; CRYSTAL ; ELEMENTS
WOS研究方向	Materials Science ; Physics
语种	英语
WOS记录号	WOS:000451761600030
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/286882]
专题	高能物理研究所_东莞分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
推荐引用方式 GB/T 7714	Wang BT,Liu PF,Bo T,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	王保田.,刘鹏飞.,薄涛.,Liu, PF.,Bo, T.,...&Wang, BT.(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	王保田,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.