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      Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications

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      Author(s)
      Seyedmohammadzadeh, Mahsa
      Sevik, C.
      Gülseren, Oğuz
      Date
      2022-10-24
      Source Title
      Physical Review Materials
      Electronic ISSN
      2475-9953
      Publisher
      American Physical Society
      Volume
      6
      Issue
      10
      Pages
      104004-1 - 104004-13
      Language
      English
      Type
      Article
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      Abstract
      Two-dimensional heterostructures are an emerging class of materials for novel applications because of extensive engineering potential by tailoring intriguing properties of different layers as well as the ones arising from their interface. A systematic investigation of mechanical, electronic, and optical properties of possible heterostructures formed by bilayer structures graphenelike ZnO and MgO monolayers is presented. Different functionality of each layer makes these heterostructures very appealing for device applications. ZnO layer is convenient for electron transport in these structures, while MgO layer improves electron collection. At the outset, all of the four possible stacking configurations across the heterostructure are mechanically stable. In addition, stability analysis using phonon dispersion reveals that the AB stacking formed by placing the Mg atom on top of the O atom of the ZnO layer is also dynamically stable at zero temperature. Henceforth, we have investigated the optical properties of these stable heterostructures by applying many-body perturbation theory within the framework of GW approximation and solving the Bethe-Salpeter equation. It is demonstrated that strong excitonic effects reduce the optical band gap to the visible light spectrum range. These results show that this new two-dimensional form of ZnO/MgO heterostructures open an avenue for novel optoelectronic device applications.
      Permalink
      http://hdl.handle.net/11693/111443
      Published Version (Please cite this version)
      https://www.doi.org/10.1103/PhysRevMaterials.6.104004
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