Intrinsic and defect-assisted trapping of electrons and holes in HfO2: an ab initio study
| Autor: | Gennadi Bersuker, Alexander L. Shluger, Jacob Gavartin, D. Muòoz Ramo |
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| Rok vydání: | 2007 |
| Předmět: |
Condensed Matter::Quantum Gases
Self-diffusion Chemistry Ab initio Electron Condensed Matter Physics Polaron Atomic and Molecular Physics and Optics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Ab initio quantum chemistry methods Ionization Condensed Matter::Strongly Correlated Electrons Physics::Atomic Physics Electrical and Electronic Engineering Diffusion (business) Ionization energy Atomic physics |
| Zdroj: | Microelectronic Engineering. 84:2362-2365 |
| ISSN: | 0167-9317 |
| DOI: | 10.1016/j.mee.2007.04.001 |
| Popis: | We predict, by means of ab initio calculations, the existence of electron and hole polaron states in m-HfO"2. Holes were found to self-trap on 3- and 4- coordinated oxygen ions while electron polaron is localized over three neighboring Hf atoms. We calculated the self-trapping energies, diffusion barriers, ionization energies and ESR g-tensors characterizing these polaron states. Both types of polarons have very small hopping diffusion barriers, less than 0.1 eV, and should be mobile at low temperatures. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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