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This study aims to present a numerical study of atomic structure for aluminium nitride (AlN) when the crystal was assumed grown on different orientation of sapphire substrate. The change of the AlN atomic structure with sapphire orientation was associated to the interface between the AlN and the sapphire. The results from this study would provide a guideline in selecting suitable orientation of sapphire for obtaining desirable AlN crystals, in particular, for reducing threading dislocation density in the AlN/sapphire templates for developing UV LEDs.

The approach of atomic structure by visualization for electronic and structural analysis numerical method to develop shape of atomic geometry to evaluate which plane are more suitable for the AlGaN technology UV-LED based.

The calculation based on ratio on first and second layers can be done by introduction of lattice constant.

With plane’s color of cutting plane on bulky materials, all the shape looks the same.

By implementing this method, the authors can save time to find the most suitable plane on the growth structure.

All authors of this research paper have directly participated in the planning, execution or analysis of the study; all authors of this paper have read and approved the final version submitted; the contents of this manuscript have not been copyrighted or published previously; the contents of this manuscript are not now under consideration for publication elsewhere; the contents of this manuscript will not be copyrighted, submitted or published elsewhere, whereas acceptance by the journal is under consideration.

The purpose of this study is to investigate the influence of AlN nucleation thickness in reducing the threading dislocations density in AlN layer grown on sapphire substrate.

In this work, the effect of the nucleation thickness at 5 nm, 10 nm and 20 nm on reducing the dislocation density in the overgrown AlN layer by metal organic chemical vapor deposition was discussed. The AlN layer without the nucleation layer was also included in this study for comparison.

By inserting the 10 nm thick nucleation layer, the density of the dislocation in the AlN layer can be as low as 9.0 × 10⁸ cm⁻². The surface of the AlN layer with that nucleation layer was smoother than its counterparts.

This manuscript discussed the influence of nucleation thickness and its possible mechanism in reducing dislocations density in the AlN layer on sapphire. The authors believe that the finding will be of interest to the readers of this journal, in particular those who are working on the area of AlN.