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The Electronic Properties Simulation of Indium Nitride (InN) wurtzite Nanocrystal Using Density Functional Theory with Generalized Gradient Approximation

Askander khalid Kaka
Department of Physics, Faculty of Sceince and Health, Koya University

Abstract: We have simulated the electronic properties of wurtzite Indium Nitride by using density functional theory (DFT). The energy gap is size dependent at which Eg increase with decreasing the size of InN nanocrystals. Also the lattice constant behaves in the same way as energy gap do. The cohesive energy is also calculated for the InN nanocrystals for 4, 8, 32 and 64 core atoms. Results shows that the cohesive energy values become larger as the size of core atoms increases and we predict that when we go for larger sizes the value of the cohesive energy will tend to be the same value of bulk InN. 

KeywordsDensity functional theory, Large unit cell, InN wurtzite nanocrystal.

Date: 10/5/2017
Place: Faculty of Sceince and Health/ department of Physicshall 1
Caroline Yousif Daniel,
Sep 26, 2017, 10:30 AM