First principle calculations of the electronic properties and splitting energy of AlxGa1-xN using GGA and mBJ potentials
- DOI
- 10.2991/msc-18.2018.35How to use a DOI?
- Keywords
- Gallium nitride (GaN), FP-LAPW, GGA, mBJ, bowing parameter, spin orbit Interaction
- Abstract
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 Becke-Johnson (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.
- Copyright
- © 2018, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Mary Lalchhuanawmi AU - Laihnuna AU - Lalrintluanga Sailo AU - Z. Pachuau PY - 2018/12 DA - 2018/12 TI - First principle calculations of the electronic properties and splitting energy of AlxGa1-xN using GGA and mBJ potentials BT - Proceedings of the Mizoram Science Congress 2018 (MSC 2018) - Perspective and Trends in the Development of Science Education and Research PB - Atlantis Press SP - 202 EP - 206 SN - 2352-5401 UR - https://doi.org/10.2991/msc-18.2018.35 DO - 10.2991/msc-18.2018.35 ID - Lalchhuanawmi2018/12 ER -