Two-dimensional M2CO2/MoS2 (M = Ti, Zr and Hf) van der Waals heterostructures for overall water splitting: A density functional theory study. Issue 9 (15th June 2020)

• Record Type: Journal Article
• Authors: Xu, Xuewen; Ge, Xiaoli; Liu, Xin; Li, Lanlan; Fu, Kun; Dong, Yao; Meng, Fanbin; Si, Ruihao; Zhang, Minghui
• Is Part Of: Ceramics international. Volume 46:Issue 9(2020)
• Page Start: 13377
• Page End: 13384
• Publication Date: 2020-06-15
• Subjects: MXene -- MoS2 -- 2D heterostructures -- Electronic structure -- Density functional theory; Ceramics -- Periodicals; Céramique industrielle -- Périodiques; Ceramics; Periodicals; Electronic journals; 666
• DOI: 10.1016/j.ceramint.2020.02.119
• Languages: English
• ISSNs: 0272-8842

Abstract

Abstract: Because of the wide applications for photocatalysis, electronics and optoelectronics, two-dimensional (2D) van der Waals (vdW) heterojunctions have attracted substantial attentions. In this work, we carried out a systematic investigation on the geometry structures, electronic properties, optical properties and carrier mobilities of the M 2 CO2 -II ( M = Ti, Zr and Hf) and MoS2 heterostructures with a hybridized density functional theory (DFT). The BʹCʹ stacked M 2 CO2 -II/MoS2 heterostructure with a short interlayer distance is energetically favorable. All M 2 CO2 -II/MoS2 bilayer and sandwich-like structures are indirect semiconductors. The maximum of valence band (VBM) and conduction band minimum (CBM) of M 2 CO2 -II/MoS2 heterostructures are dominated by different layers, implying the spatial separation of photogenerated electron-hole pairs. Three M 2 CO2 -II/MoS2 heterostructures, including Zr2 CO2 -II/MoS2 –S-BʹCʹ, Hf2 CO2 -II/MoS2 –B-BʹCʹ, and Hf2 CO2 -II/MoS2 –S-BʹCʹ, are considered as the promising candidates for overall water splitting due to their appropriate band structures, suppressed recombination of photogenerated electron-hole pairs, enhanced optical absorption and carrier mobilities. In addition, the gaint hole mobility makes Ti2 CO2 -II/MoS2 heterostructure a potential candidate for the application for 2D electronic devices.