Δημοσιεύσεις

Project Acronym: ATON
Title: ATOmic scale modelling in Nitride semiconductors
Affiliation: aristotle university of thessaloniki
Pi: Joseph Kioseoglou
Research Field: chemical sciences and materials

Ab initio investigation of the AlN:Er system
by Th. Pavloudis, V. Brien and J. Kioseoglou
Abstract:
Abstract In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5% is presented. The crystallographic localisation of the rare earth atoms in the wurtzite lattice is determined, elucidating previously published experimental deductions, and the existence of a solid solution in the AlN:Er system in this range is confirmed. Er incorporation in the tetrahedral and octahedral insertion sites is shown to be thermodynamically metastable and is found to induce shallow states in the bandgaps. The effect of Er concentration on the lattice constants and bandgaps and bandstructures of the ErxAl1−xN ternary compound is presented. Finally, in accordance with experimental specifications, Er incorporation in the AlNO system is also examined.
Reference:
Ab initio investigation of the AlN:Er system (Th. Pavloudis, V. Brien and J. Kioseoglou), In Computational Materials Science, volume 138, 2017.
Bibtex Entry:
@article{PAVLOUDIS2017128,
 title = {Ab initio investigation of the AlN:Er system},
 journal = {Computational Materials Science},
 volume = {138},
 number = {Supplement C},
 pages = {128 - 134},
 year = {2017},
 bibyear = {2017},
 issn = {0927-0256},
 doi = {https://doi.org/10.1016/j.commatsci.2017.06.028},
 url = {http://www.sciencedirect.com/science/article/pii/S0927025617303324},
 author = {Th. Pavloudis and V. Brien and J. Kioseoglou},
 abstract = {Abstract In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5% is presented. The crystallographic localisation of the rare earth atoms in the wurtzite lattice is determined, elucidating previously published experimental deductions, and the existence of a solid solution in the AlN:Er system in this range is confirmed. Er incorporation in the tetrahedral and octahedral insertion sites is shown to be thermodynamically metastable and is found to induce shallow states in the bandgaps. The effect of Er concentration on the lattice constants and bandgaps and bandstructures of the ErxAl1−xN ternary compound is presented. Finally, in accordance with experimental specifications, Er incorporation in the AlNO system is also examined.},
}