Regular Article

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

¹ Department of Chemistry, University of Mohaghegh Ardabili, Ardabil, Iran
² AMDM Lab., Department of Physics, University of Mohaghegh Ardabili, Ardabil, Iran

^a e-mail: tavana@uma.ac.ir

Received: 23 January 2018
Received in final form: 24 June 2018
Published online: 3 December 2018

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 p–d band. The build-up potential at the interface is also determined which is 2.3 eV, higher at the AgBr side.