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Hopping and optical absorption of electrons in nano-porous crystal 12CaO·7Al2O3 |
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| Authors: | Peter V. Sushko Alexander L. ShlugerKatsuro Hayashi Masahiro HiranoHideo Hosono |
| Affiliation: | a Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK b Transparent Electro-Active Materials Project, Exploratory Research for Advanced Technology (ERATO), Japan Science and Technology Corporation, KSP C-1232, 3-2-1 Sakado, Takatsu-ku, Kawasaki 213-0012, Japan |
| Abstract: | Recently it has been discovered that a nano-porous main group oxide 12CaO·7Al2O3 (C12A7) can be converted from a wide-gap insulator to a good transparent conductor. Using ab initio modelling we explain good conductivity of this material by very small barriers for hopping of localised electrons between neighbouring positive cages. We show that optical absorption of C12A7 in infrared region and at energies higher than 2.7 eV is due to inter-cage and intra-cage electron transitions, respectively. The proposed mechanisms can be useful in further search for conducting transparent media. |
| Keywords: | Computer simulation Conductivity Optical properties Vacancies |
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