Structural and electronic properties of InN_xP_1-x alloy in full range (0 ≤ x ≤1)

Abstract

We have performed first-principles method to investigate structural and electronic properties of InN_xP_1−x ternary semiconductor alloy in full range (0 ≤ x ≤ 1) using density functional theory. We have used modified Becke–Johnson potential to obtain accurate band gap results. From the electronic band structure calculation we have found that InN_xP_1−x become metal between 47 and 80% of nitrogen concentration. Additional to our band gap calculations, we have also used the band anticrossing model. The band anticrossing model supplies a simple, analytical expression to calculate the physical properties, such as the electronic and optical properties, of III-N_xV_1−x alloys. The knowledge of the electron density of states is required to understand and clarify some properties of materials such as the band structures, bonding character and dielectric function. In order to have a deeper understanding of these properties of the studied materials, the total and partial density of states has been calculated. Finally, we have calculated the total bowing parameter b of studied alloys, together with three contributions b_VD, b_CE, and b_SR due to volume deformation, different atomic electron negativities and structural relaxation, respectively.

Keywords:

• Semiconductor alloys
• density functional theory
• structural properties
• electronic properties
• bowing parameter

Acknowledgements

The author A.H. Reshak would like to acknowledge the CENTEM project, reg. No. CZ.1.05/2.1.00/03.0088, cofunded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI programmme and, in the follow up sustainability stage, supported through CENTEM PLUS (LO1402) by financial means from the Ministry of Education, Youth and Sports under the National Sustainability Programme I. Computational resources were provided by MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) infrastructures.