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Electronic structure of ZnO(0001)/AgBr(111) heterojunction interface based on the TB-mBJ approximation

  • Mahsa Pirhashemi
  • Ali TavanaEmail author
  • Aziz Habibi-Yangjeh
Regular Article
  • 28 Downloads

Abstract

In this paper, we investigate the electronic structure of the ZnO and the AgBr semiconductors, in bulk and thin slab structures and in ZnO(0001)/AgBr(111) heterojunction interface, based on full-potential density functional theory and using the Tran and Blaha modified Beck Johnson potential. We obtain energy band gaps in excellent agreement with experiments. By analyzing the surface and interface states, it is found out that there is a wide two-dimensional n-type s-band at the surface of the nano-structures which grabs electrons from the bulk valence pd band. The build-up potential at the interface is also determined which is 2.3 eV, higher at the AgBr side.

Graphical abstract

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Mahsa Pirhashemi
    • 1
  • Ali Tavana
    • 2
    Email author
  • Aziz Habibi-Yangjeh
    • 1
  1. 1.Department of ChemistryUniversity of Mohaghegh ArdabiliArdabilIran
  2. 2.AMDM Lab., Department of Physics, University of Mohaghegh ArdabiliArdabilIran

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