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论文类型： 期刊论文

第一作者： Guo, Yu

合写作者： Ma, Liang,Mao, Keke,Ju, Minggang,Bai, Yizhen,Zhao, Jijun,Zeng, Xiao Cheng

发表时间： 2019-05-01

发表刊物： NANOSCALE HORIZONS

收录刊物： SCIE、EI

卷号： 4

期号： 3

页面范围： 592-600

ISSN号： 2055-6756

关键字： Calculations; Carrier mobility; Electronic properties; Energy gap; Indium compounds; Metals; Oxidation resistance; Wide band gap semiconductors, Absorption co-efficient; Energetic stability; First-principles calculation; High carrier mobility; In-plane anisotropy; Low-dimensional materials; Optoelectronic applications; Two-dimensional materials, Monolayers

摘要： Layered metal oxides have emerged as an up-and-comer in the family of two-dimensional materials due to their natural abundance, intrinsic bandgap, and chemical inertness. Based on first-principles calculations, we systematically investigated the atomic structures, energetic stability, and electronic properties of 18 monolayer metal oxides. All these monolayer metal oxides are predicted to be energetically favorable with negative formation energies in the range of -4.27 to -0.47 eV per atom, suggesting good experimental feasibility for synthesis of these monolayer metal oxides. Monolayer metal oxides exhibit superior oxidation resistance, and possess modest to wide bandgaps (1.22-6.48 eV) and high carriermobility (especially up to 8540 cm(2)V(-1) s(-1) for the InO monolayer), thereby rendering these low-dimensional materials promising candidates for carrier transport. Also, a pronounced in-plane anisotropy for the carrier mobility with a longitudinal/horizontal ratio as large as 115 is revealed for the monolayer metal oxides. These 2D metal oxides exhibit notable absorption in the ultraviolet range with the absorption coefficient >10(5) cm(-1). The combined novel properties of these monolayer metal oxides offer a wide range of opportunities for advanced electronic and optoelectronic applications.