English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In this paper, we present the first principle calculations of the band structure of gallium nitride (GaN)-based semiconductor alloy of AlxGa1-xN for x=0.25, 0.50 and 0.75. Our calculations were performed using the density functional theory (DFT) with the generalized gradient approximation (GGA) and modified BeckeJohnson (mBJ) potential of Tran and Blaha, which are based on the optimization of total energy and corresponding potential within the full potential-linearized augmented plane wave (FP-LAPW) method. We have compared our results calculated by GGA and mBJ and we found that mBJ gave better results than GGA. The calculated band gap varies nonlinearly as a function of the composition x. Our calculated direct band gap bowing parameter b using mBJ potential is found to be 0.72 eV which is in good agreement with the experimental results as well as the theoretical predictions. However, in the case of GGA, the direct band gap measured has a lower value of 0.55 eV. We also obtained the result on the band structure with the inclusion of spin-orbit interaction (SOI) on both approximations and also compared the results. We have found that the inclusion of SOI affected the band structures and the splitting of the degenerate valence band occurred on high symmetry Γ-point.

First principle calculations of the electronic properties and splitting energy of AlxGa1-xN using GGA and mBJ potentials