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 PAOLOSecondo
;
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
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