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FSCH.SE176123

Theoretical Study of the Electronic Structure of Aluminum Nitride Wurtzite (AlN) Nanocrystal Using Density Functional Theory Coupled with Large Unit Cell Method

Askander khalid Kaka
Department of Physics, Faculty of Sceince and Health, Koya University
http://koyauniversity.org

Abstract: The wurtzite structure reported here was studied by using the large unit cell (LUC) method. Some of the physical properties of Aluminum Nitride (AlN) nanocrystal for 4, 8, 32, and 64 atoms per large unit cell are investigated. The lattice constant was shrinking with increasing the core size of the structure. Energy gap is increased with the increasing of the size of the LUC. The results were in good agreement compared with the experimental and theoretical calculations. The energy gap for both nanocrystal and bulk AlN become near as the size of the AlN nanocrystal becomes larger. The density of states dependency on the nanocrystal’s size also reported. The shape effect occurs in simulating the electron affinity and the ionization potential, which appears as a fluctuation in their values.The cohesive energy is decreasing with increasing of the core of atoms. 

KeywordsAlN wurtzite, Density functional theory, large unit cell, cohesive energy.

Date: 9/5/2017
Place: Faculty of Sceince and Health/ department of Physicshall 1
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Caroline Yousif Daniel,
Sep 26, 2017, 10:29 AM