Title: | Dependence of the Electronic Structure of β-Si6 - zAlzOzN8 - z on the (Al,O) Concentration z and on the Temperature |
Authors: | Khan, Saleem Ayaz Šipr, Ondřej Vackář, Jiří Minár, Jan |
Citation: | KHAN, SA. ŠIPR, O. VACKÁŘ, J. MINÁR, J. Dependence of the Electronic Structure of β-Si6 - zAlzOzN8 - z on the (Al,O) Concentration z and on the Temperature. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2022, roč. 648, č. 21, s. nestránkováno. ISSN: 0044-2313 |
Issue Date: | 2022 |
Publisher: | Wiley |
Document type: | článek article |
URI: | 2-s2.0-85142016618 http://hdl.handle.net/11025/51488 |
ISSN: | 0044-2313 |
Keywords in different language: | beta-sialon ceramics;phase;luminiscence |
Abstract in different language: | beta-Si6-zAlzOzN8-z is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered beta-Si6-zAlzOzN8-z systems is investigated by means of ab initio calculations, using the FLAPW and Green function KKR methods. Finite temperature effects are included by averaging over thermodynamic configurations within the alloy analogy model. We found that the dependence of the electronic structure on the (Al,O) concentration z is similar for semiordered and disordered structures. The electronic band gap decreases with increasing z by about 1.5 eV when going from z=0 to z=2. States at the top of the valence band are mostly associated with N atoms whereas the states at the bottom of the conduction band are mostly derived from O atoms. Increasing the temperature leads to a shift of the bottom of the conduction band to lower energies. The amount of this shift increases with increasing z. |
Rights: | Plný text je přístupný v rámci univerzity přihlášeným uživatelům. © Wiley |
Appears in Collections: | Články / Articles (RAM) OBD |
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KSVM22_Schnick_Volume_zaac_22_sialon.pdf | 3,38 MB | Adobe PDF | View/Open Request a copy |
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