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Effects of dopants on the adhesion and electronic structure of a SnO2/Cu interface: a first-principles study.
Li, Wei-Jian; Shao, Wen-Zhu; Chen, Qing; Zhang, Lu; Han, Yu; Chen, Bao-An; Wang, Qiang; Zhen, Liang.
Afiliación
  • Li WJ; School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China. wzshao@hit.edu.cn.
Phys Chem Chem Phys ; 20(23): 15618-15625, 2018 Jun 13.
Article en En | MEDLINE | ID: mdl-29620130
ABSTRACT
Doping has been adopted as a versatile approach for tuning the adhesion of metal oxide/metal interfaces. Understanding the mechanism of doping at the interface adhesion on the atomic and electronic scale is crucial for the rational design and optimization of metal oxide/metal composites. In this work, we have investigated the effects of dopants on the adhesion of SnO2/Cu interfaces through first-principles calculations. Firstly, O-terminated a SnO2(110)/Cu(111) interface (denoted as I) was considered and the work of separation values of the interfaces with various dopants (Mo, Sb, Ti, Zn and Cu) were calculated to evaluate the interface adhesion strength. It was demonstrated that low-valence dopants (Zn2+ and Cu2+) enhance the adhesion strength of interface I, while high-valence dopants (Mo6+ and Sb5+) play the opposite role. Secondly, the strengthening effects of low-valence dopants were further verified in four candidate interfacial models with different atomic structures (denoted as II-V). The work of separation values indicated that the adhesion of all of the interfaces involved could be enhanced by low-valence doping. The electronic structure of the interface was demonstrated through density of states, charge density and charge density difference analyses. The results revealed that upon low-valence doping, the holes facilitate charge transfer between Cu and SnO2, which generates strong covalent bonds across the interface and thus significantly enhances the interface adhesion. This work not only provides insight into rational doping to enhance the adhesion of SnO2/Cu composites but can also be expanded upon for the design of other metal oxide/metal composites with strong interface adhesion.

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: China

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: China