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Atomic Scale Modeling of Equilibrium and Transport Properties at Metal Dielectric Interfaces

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Technical Report,15 Sep 2014,14 Sep 2017

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Ohio State University Columbus United States

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This project provided DFT modeling work in order to understand defect energetics in dielectrics around conductordielectric interfaces and the influence of electric fields on them. The project included two components First, we identified the correct method to determine point defect energetics along with experimental validation for two systems, Zn1-xMgxO with point defects quantified by cathodoluminescence collaborator Brillson, OSU and two-dimensional BN sheets where defects where directly counted in TEM images collaborators Duscher and Gu, UTK. We found that of the different methods in the literature, only stoichiometry balancing agrees with experiment. Second, we investigated the effect of electric fields on point defects in doped Zn-ZnO junctions. Schottky type band curvature resulted in Zn vacancies having the lowest energy away from the interface while ohmic-type curvature resulted in O vacancies having the lowest energy at the interface. These results indicate that clustering of O and Zn vacancies would occur at the different ends of a metal-oxide-metal structure.

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  • Electrical and Electronic Equipment

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