title: Bandgap engineering through nanoporosity.
abstract: Considering 105 ZnO polymorphs we use many body GW and density functional based calculations to probe how the band gap is affected by nanoporosity. Within a reasonable range of energetic stability, we predict that nanoporosity can induce band gap increases of up to ~1.5 eV relative to wurtzite ZnO. Our results further imply that structural stability and band gap increase are fundamentally linked to pore system dimensionality. We suggest that nanoporosity could be employed as a general band gap engineering method for morphologically and electronically tailored functional materials.
authors.affiliation: Departament de Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona (IQTCUB), E-08028 Barcelona, Spain. s.bromley@ub.edu.
authors.forename: Ilker
authors.initials: I
authors.lastname: Demiroglu
authors.forename: Sergio
authors.initials: S
authors.lastname: Tosoni
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas
authors.forename: Stefan T
authors.initials: ST
authors.lastname: Bromley