Electronic structure of $\beta$-SiAlON: effect of varying Al/O concentration at finite temperatures relevant for thermal quenchin

Abstract

$\beta$-Si${}_{6-z}$Al${}_z$O${}_z$N${}_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered $\beta$-Si${}_{6-z}$Al${}_z$O${}_z$N${}_{8-z}$ systems is investigated by means of ab initio calculations, using the FLAPW and the Green function KKR methods. Finite temperature effects are included within the alloy analogy model. We found that the trends with the Al/O doping are similar for ordered and disordered structures. The electronic band gap decreases with increasing $z$ by about 1 eV when going from $z$=0 to $z$=2. The optical gap decreases analogously as the electronic band gap. The changes in the density of states (DOS) at Si and N atoms introduced by doping $\beta$-Si${}_3$N${}_4$ with Al and O are comparable to the DOS at Al and O atoms themselves. The bottom of the conduction band in $\beta$-Si${}_{6-z}$Al${}_z$O${}_z$N${}_{8-z}$ is formed by extended states residing on all atomic types. 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 doping $z$.

This paper contains correct but uncompleted research. We uploaded another paper arxiv:2210.17397 that contains more data, considers more aspects and explores the topic from a bit different perspective. Having this manuscript arXiv:2001.02150 at the server might create unnecessary confusion: the interested reader had better read the new paper arxiv:2210.17397