title: Characteristics of lateral and hybrid heterostructures based on monolayer MoS2: a computational study.
abstract: Novel MoS2/(MX2)nlateral and (MoS2)/(MX2)n-BN hybrid heterostructures have been designed on monolayer MoS2to extend its applications. The electronic, interfacial and optical properties of the lateral and hybrid heterostructures have been investigated comparatively using first-principles calculations. It was found that the charge distributions, band gaps, band levels, electrostatic potentials, and optical absorption of the MoS2/(MX2)nlateral heterostructures depend greatly on the width n of MX2, irrespective of the size of the lateral heterostructures. The CBM states of the MoS2/(MX2)nlateral heterostructures dominated by the dz2orbitals are localized around MoS2, whereas the VBM states of the MoS2/(MX2)nlateral heterostructures are dominated by the MX2region. Through regulating the width n of the MX2region in the MoS2/(MX2)nlateral heterostructures, the optical absorption of the lateral heterostructures under visible light can be increased, and the CBM and VBM states of the lateral heterostructures can be located above the hydrogen reduction potential and below the water oxidation potential, respectively. The similar characteristics were observed in the MoS2/(MX2)n-BN hybrid heterostructures, indicating that BN is a good substrate for the MoS2/(MX2)nlateral heterostructures. The analysis implies that forming the lateral and hybrid heterostructures is an effective way to extend the applications of monolayer MoS2in photocatalytic water and photovoltaic devices.
authors.affiliation: State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P. R. China. lpfeng@nwpu.edu.cn.
authors.forename: Li-Ping
authors.identifier: http://orcid.org/0000-0002-1674-7075
authors.initials: LP
authors.lastname: Feng
authors.affiliation: State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P. R. China. lpfeng@nwpu.edu.cn.
authors.forename: Jie
authors.initials: J
authors.lastname: Su
authors.affiliation: State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P. R. China. lpfeng@nwpu.edu.cn.
authors.forename: Zheng-Tang
authors.initials: ZT
authors.lastname: Liu