Název:	Dependence of the Electronic Structure of β-Si6 - zAlzOzN8 - z on the (Al,O) Concentration z and on the Temperature
Autoři:	Khan, Saleem Ayaz Šipr, Ondřej Vackář, Jiří Minár, Jan
Citace zdrojového dokumentu:	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
Datum vydání:	2022
Nakladatel:	Wiley
Typ dokumentu:	článek article
URI:	2-s2.0-85142016618 http://hdl.handle.net/11025/51488
ISSN:	0044-2313
Klíčová slova v dalším jazyce:	beta-sialon ceramics;phase;luminiscence
Abstrakt v dalším jazyce:	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.
Práva:	Plný text je přístupný v rámci univerzity přihlášeným uživatelům. © Wiley
Vyskytuje se v kolekcích:	Články / Articles (RAM) OBD

Všechny záznamy v DSpace jsou chráněny autorskými právy, všechna práva vyhrazena.