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O: Fachverband Oberflächenphysik
O 62: Focussed Session: Frontiers of Electronic Structure Theory VI (jointly with HL and TT)
O 62.5: Vortrag
Donnerstag, 14. März 2013, 11:45–12:00, H36
Bandgap Engineering via Nanoporosity in ZnO — Ilker Demiroglu1, Sergio Tosoni1, Francesc Illas1, and •Stefan Bromley1,2 — 1Departament de Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona (IQTCUB), 08028 Barcelona, Spain — 2Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain
Following previous studies [1-3], we have mined databases of 4-connected nets to generate novel nanoporous ZnO structures. Using density functional theory and GW calculations, we calculate the energetic stability and band gaps of >80 distinct nanoporous ZnO solids. We find that the degree and type of nanoporosity is inextricably linked with band gap magnitude. Increasing the degree of nanoporosity tends reduce energetic stability and increase the band gap. Within this tendency, we also find significant variations in band gap (~0.5 eV) for structures with very similar densities or energetic stabilities but different types of nanoporosity (e.g. pore size). We estimate that altering the degree/type of nanoporosity could allow tailored band gap values up to ~4.2 eV. This proposed nanomorphological approach to band gap engineering potentially opens the door to optoelectronically tunable sensors, solar cells and other unforeseen devices which could take advantage of this versatile combination.
[1] J. Carrasco, F. Illas and S. T. Bromley, PRL 99, 235502 (2007). [2] M. A. Zwijnenburg, F. Illas and S. T. Bromley, PRL 104, 175503 (2010). [3] D. Stradi, F. Illas, S. T. Bromley, PRL 105, 045901 (2010).