Electronic and optical properties of K-doped ZnO: Ab initio study
| Autor: | Roland Hayn, S. Meskine, Abdelkader Boukortt, D.E. Aimouch, Ali Zaoui |
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| Přispěvatelé: | Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Materials science
Condensed matter physics Doping Ab initio Statistical and Nonlinear Physics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 7. Clean energy 0104 chemical sciences Condensed Matter::Materials Science Ab initio quantum chemistry methods Density of states Density functional theory [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics 0210 nano-technology Absorption (electromagnetic radiation) Refractive index Wurtzite crystal structure |
| Zdroj: | Modern Physics Letters B Modern Physics Letters B, World Scientific Publishing, 2016, 30 (23), ⟨10.1142/S0217984916502912⟩ Modern Physics Letters B, 2016, 30 (23), ⟨10.1142/S0217984916502912⟩ |
| ISSN: | 0217-9849 |
| DOI: | 10.1142/S0217984916502912⟩ |
| Popis: | We present the results of ab initio calculations of K-doped ZnO in the wurtzite structure using a supercell of 32 atoms and density functional theory. A complete analysis of its electronic, optical and magnetic properties is provided. The local spin density approximation (LSDA) has been used to analyze the density of states and to understand the K influence at different concentration values. The material is revealed to become a [Formula: see text]-type doped semiconductor. The optical constant or refractive index, the dielectric function, and the absorption coefficient were determined and show a good agreement with available experimental data. Potassium doping leads to an absorption peak at about 380 nm. That peak might improve the absorption characteristics of ZnO for solar cell or optical applications. |
| Databáze: | OpenAIRE |
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