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. © 2013 The Royal Society of Chemistry

Demiroglu, I., Tosoni, S., Illas, F., Bromley, S. (2014). Bandgap engineering through nanoporosity. NANOSCALE, 6(2), 1181-1187 [10.1039/c3nr04028c].

Bandgap engineering through nanoporosity

TOSONI, SERGIO PAOLO
Secondo
;
2014

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. © 2013 The Royal Society of Chemistry
Articolo in rivista - Articolo scientifico
Band gap engineering; Density functionals; Energetic stability; Many body; Nanoporosity; Pore system; Structural stabilities; Wurtzite zno; Functional materials; Porosity; Stability; Zinc oxide; Zinc sulfide; Energy gap
English
2014
6
2
1181
1187
none
Demiroglu, I., Tosoni, S., Illas, F., Bromley, S. (2014). Bandgap engineering through nanoporosity. NANOSCALE, 6(2), 1181-1187 [10.1039/c3nr04028c].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/116911
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