title: Density-functional study of organic-inorganic hybrid single crystal ZnSe(C2H8N2)(1/2).
abstract: Unusual properties (i.e., strong band dispersion, high carrier mobility, wide absorption-energy window, and sharp band-edge transition) that are desirable for hybrid-material electronics and for solar electric energy conversion are predicted to exist in the organic-inorganic chalcogenide single crystal ZnSe(C2H8N2)(1/2) by using density-functional calculations. A simple mechanism, namely that the band-edge electronic states of the hybrid composite is predominantly determined by the inorganic constituent, is revealed to be responsible for governing these properties. Suggestions for further engineering hybrid semiconductors are also provided
authors.affiliation: Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701, USA.
authors.forename: Huaxiang
authors.initials: H
authors.lastname: Fu
authors.forename: Jing
authors.initials: J
authors.lastname: Li