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Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties

Here we present a comprehensive investigation of novel composite layered structures based on graphene, molybdenum disulfide (MoS2) monolayers and hexagonal zinc oxide (ZnO), which display promising optical and electronic properties for photovoltaic applications. Theoretical study of the atomic structure, optical and electronic properties of proposed ZnO/MoS2 and G/MoS2/ZnO/G nanostructures were carried out. We show that making the G/MoS2/ZnO/G heterostructure leads to high doping ratio of graphene layers and zero band gap which allows a conclusion of the possibility of using such structures in photovoltaic applications, due to broad energetic region of high electronic density of states.

» Author: Alexander G. Kvashnin, Pavel B. Sorokin, Leonid A. Chernozatonskii

» Reference: Computational Materials Science, Volume 142

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This project has received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement n [310187].