For PPP on rock-salt ZnO, simple interface-alignment models predict a type-II junction, but full G0W0 calculations give a type-I junction, revealing the roles of polarization and hybridization.
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Energy-level alignment at organic/inorganic interfaces from first principles: Example of poly(\emph{para}-phenylene) / rock-salt ZnO(100)
For PPP on rock-salt ZnO, simple interface-alignment models predict a type-II junction, but full G0W0 calculations give a type-I junction, revealing the roles of polarization and hybridization.