First Principles Study of the Electronic Structure of In_1-xGa_xN

Abstract:

The In_1-xGa_xN electronic structure is calculated by First principle based on density functional theory. The energy band structures and density of state is calculated. It can be found that the hybridization of the Ga4s4p and N2p，In5s5p is stronger than that of N2p，In5s5p in the undoped system. And it leads to the valence band moving towards to low energy level and the conduction band moving to the high energy level. Correspondingly, we can find a larger band gap than that of undoped InN. In conclusion, the wide band gap lead to the blue shift and Moss-Burstein effect occurs near the top valence band.

• Periodical: Advanced Materials Research (Volume 502)
• Pages: 144-148
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.502.144
• Online since: April 2012
• Authors: Ling Ling Mi, Guo Zhong Zhao
• Keywords: Doping, Energy Band, First-Principle, State Density

References

[1] V. P. Makhniy, M. M. Slyotov, V. V. Gorley, Band structure investigations of GaN films using modulation spectroscopy, Appl. Surf. Sci. 253(2006) 246-248.

DOI: 10.1016/j.apsusc.2006.05.075

[2] Jielei Wang, Optical Properties of In1-xGaxN Epilayers Grown by HPCVD, Physics and Astronomy Theses Paper, 9( 2010).

[3] T L Tansley, C P Foley, Optical band gap of indium nitride, J. Appl. Phys. 59(1986) 3241-3244.

DOI: 10.1063/1.336906

[4] B Monear, P P Paskova and A Kasic, Optical properties of InN-the bandgap question. Superlattices and microsturctures, 38(2005) 38.

DOI: 10.1016/j.spmi.2005.04.006

[5] Su-Huai Wei and Alex Zunger, Valence band splittings and band offsets of AlN, GaN, and InN, Appl. Phys. Lett. 69 (18) 2719.

DOI: 10.1063/1.117689

[6] C. Stampfl, Density-functional calculations for III-V nitrides using the local-density approximationg and the generalized gradient appproximation, Phys. Rev. B. 59(1999) 5521.

DOI: 10.1103/physrevb.59.5521

[7] Patrick Rinke, M. Winkelnkemper, et al, Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN, Phys. Rev. B. 77(2008)075202.

DOI: 10.1103/physrevb.77.075202

[8] Man-Yi Duan, Structural, electronic, and optical properties of wurtzite and rocksalt InN under pressure, Phys. Rev. B 81(2010)033102.

[9] J. W. L. Yim, Effects of surface states on electrical characteristics of InN and In1−xGaxN, Phys. Rew. B 76(2007) 041303.

[10] R E Jones, Evidence for p-Type Doping of InN, Phys. Rev. Lett. 96(2006)25505.

[11] P. A. Anderson, C. H. Swartz and D. Carder, et al, Buried p-type layers in Mg-doped InN, Appl. Phys. Lett. 89(2006) 184104.

DOI: 10.1063/1.2378489

[12] Ding Shaofeng，Research on First Principles of Nitriding Indium p Type Doping, Journal of Physics, 56 (2007) 4062.

[13] Dong Chengjun, Calculation on First Principles of Electronic Structure and Optical Property of Doping InN in Si, Journal of Sichuan Normal University, 6(2009) 781.