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Isomorphic substitution and intermediary energy levels: A new application of DFT modelling and semiconductor theory to describe p–n type junctions interface in heterostructures
Author(s) -
Lacerda Luis Henrique da Silveira,
de Lazaro Sergio Ricardo
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700119
Subject(s) - heterojunction , materials science , semiconductor , ferroelectricity , band gap , condensed matter physics , optoelectronics , density functional theory , conduction band , interface (matter) , substitution (logic) , nanotechnology , chemical physics , computational chemistry , chemistry , computer science , electron , physics , composite material , dielectric , quantum mechanics , capillary number , capillary action , programming language
The ZnO/BaTiO 3 heterostructure is a potential alternative for the development of ferroelectric and electronic devices, solar cells and photocatalytic processes. Such system was largely employed and studied, however its interface region is not deeply described in the literature. In this work, a theoretical investigation of the n‐ZnO/p‐BaTiO 3 heterostructure was performed based on the DFT/B3LYP calculation level. The results indicate that an isomorphic substitution of atoms occurs between both semiconductor structures in the interface region. Furthermore, the occurrence of this phenomenon is evidenced by the properties of the heterostructure, which stand out: (i) ferroelectric properties increased and a rise of potential barrier; (ii) band‐gap reduction compared to pure materials and major charge mobility in the interface region; (iii) conduction process improved by intermediary energy levels between the ZnO and BTO materials; (iv) thermodynamic stability of the heterojunction.