Al-, Y-, and La-doping effects favoring intrinsic and field induced ferroelectricity in HfO2: A first principles study
| Autor: | Robin Materlik, Christopher Künneth, Alfred Kersch, Thomas Mikolajick, Max Falkowski |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Dopant Doping General Physics and Astronomy 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Ferroelectricity Tetragonal crystal system Phase (matter) Vacancy defect visual_art 0103 physical sciences visual_art.visual_art_medium Density functional theory Ceramic 0210 nano-technology |
| Zdroj: | Journal of Applied Physics. 123:164101 |
| ISSN: | 1089-7550 0021-8979 |
| DOI: | 10.1063/1.5021746 |
| Popis: | III-valent dopants have shown to be most effective in stabilizing the ferroelectric, crystalline phase in atomic layer deposited, polycrystalline HfO2 thin films. On the other hand, such dopants are commonly used for tetragonal and cubic phase stabilization in ceramic HfO2. This difference in the impact has not been elucidated so far. The prospect is a suitable doping to produce ferroelectric HfO2 ceramics with a technological impact. In this paper, we investigate the impact of Al, Y, and La doping, which have experimentally proven to stabilize the ferroelectric Pca21 phase in HfO2, in a comprehensive first-principles study. Density functional theory calculations reveal the structure, formation energy, and total energy of various defects in HfO2. Most relevant are substitutional electronically compensated defects without oxygen vacancy, substitutional mixed compensated defects paired with a vacancy, and ionically compensated defect complexes containing two substitutional dopants paired with a vacancy. The... |
| Databáze: | OpenAIRE |
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