STRUCTURAL AND ELECTRONIC PROPERTIES OF AL1-XINXN IN WURTZITE AND ZINCBLENDE PHASES: A COMPARATIVE TIGHT BINDING AND DFT STUDY.
Keywords:
AlInN alloy, nearest neighbor sp3s*tight binding model, DFT with modified Becke, Johnson potential (mBJLDA)Abstract
We present a comparative theoretical study on the structural and electronic properties of Al1−xInxNalloy in both zincblende and wurtzite phases based on the semiempirical sp3s* tight binding model with nearest neighbor interactions and density functional theory with modified Becke–Johnson potential (mBJLDA). Optimizing the lattice parameters, the physical parameters such as band gap, effective mass, density of states and charge density were calculated for the entire composition range of Al1−xInxNalloy. Results of the calculations made by both theories are found to be in good agreement for both zincblende and wurtzite phases.
Downloads
References
J. Wu, "When group-III nitrides go infrared: New properties and perspectives" J. Appl. Phys. vol. 106 N°1, 011101 (2009).
J. Kuzmik. Power electronics on InAlN/(In)GaN: Prospect for a record performance. IEEE
Electron Device Lett., 22:510, 2001.
R Butté, J. F. Carlin, E. Feltin, M. Gonschorek, S. Nicolay, G. Christmann, D. Simeonov, A. Castiglia, G. Dorsaz and H. J. Buehlmann, "Current status of AlInN layers lattice-matched to GaN for photonics and electronics", J. Phys. D: Appl. Phys. Vol.40, pp. 6328–6344, (2007)
D. J. As, D. Schikora, and K. Lischka, "Molecular beam epitaxy of cubic III-nitrides on GaAs substrates", Phys. stat. sol. (c), vol. 0, No. 6, pp. 1607–1626, (2003)
F. Tran, P. Blaha, "Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential", Physical Review Letters 102 226401, (2009).
P. Blaha, K. Schwarz, G.H. Madsen, D. Kvasnicka, J. Luitz, FP-L/APW +lo Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, 2001.
J. Perdew, K. Burke, M. Ernzerhof, "Generalized Gradient Approximation Made Simple", Phys. Rev. Lett. 77 (1996) 3865.
H. Ünlü, H. H. Gürel, Ö. Akinci, and M. R. Karim, "Modeling of low dimensional Semiconductors: Characterisation, Modeling and Applications", (Eds) H. Ünlü, N. J. M. Horing, Springer 2013.
O. Madelung, "Semiconductors group IV elements and III-V compounds", Springer-VerlagBelin Heidelberg, 1991.
A. D. Becke, K. E. Edgecombe, "A simple measure of electron localization in atomic and molecular systems", J. Chem. Phys., 92 1990 1758.5397.
M. Kohout, A. Savin, , "Atomic shell structure and electron numbers", Int. J. Quantum Chem. 1996, 60, pp. 875-882
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30 (1944) 244–247.
P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer and M. Scheffler, "Consistent set of band parameters for the group-III nitrides AlN, GaN and InN", Phys. Rev. B 77, 075202 .(2008)
Wang, S. Q. and Ye, H. Q.,2002,"A plane-wave pseudopotential study on III–V zinc-blende and wurtzite semiconductors under pressure", J. Phys.: Condens. Matter Vol.14, pp 9579- 9587.
I. Vurgaftman and J.R. Meyer, "Band parameters for nitrogen-containing semiconductors", J. Appl. Phys. vol.36, N°6, pp. 3675-3696, (2003).
J. Schörmann, D. J. As, K. Lischka, P. Schley, R. Goldhahn, S.F. Li, W. Löffler,. Hetterich and H. Kalt, "Molecular beam epitaxy of phase pure cubic InN", Appl. Phys. Lett. 89,261903 (2006).
B.-T. Liou and C.-W.Liu, "Electronic and structural properties of zinc blende AlxIn1-xN", Optics Communications 274, pp. 361-365, (2007).
Fei Wang, S.F. Li, Qiang Sun, Yu Jia, "First-principles study of structural and electronic properties of zincblende AlxIn1-xN",Solid State Sciences 12, pp. 1641-1644, (2010).
R. B. Araujo, J. S. de Almeida, A. Ferreira de Silva, "Electronic properties of III nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential" J. Appl. Phys 114, 183702 (2013).
Zhao-Yong Jiao, Shu-Hong Ma and Ji-Fei Yang,"A comparison of the electronic and optical properties of zinc-blende, rocksalt and wurtzite AlN: A DFT stufy", Solid State Sciences 13, pp. 331-336, (2011).
M. B. Kanoun, S. Goumri-Said, A. E. Merad, and H. Mariette, "Ab initio study of structural parameters and gap bowing in zinc-blende Al xGa1 x N and Al x In 1 x N alloys" J. Appl. Phys. 98, 063710 (2005).
C. Pearson, A. Ferreira da Silva, A. Ahuja and B. Johansson, "Effective electronic masses in wurtzite and zinc-blende GaN and AlN, J. Cryst. Growth 231,pp. 397-406, (2001).
Bakhtiar UlHaq, R. Ahmed, A. Shaari, F. ElHaj Hassan, Mohammed Benali Kanoun and Souraya Goumri-Said, "Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke-Johnson potential", solar Energy 107,pp. 543-552, (2014).
Mohamed Issam Ziane, Zouaoui Bensaad, Tarik Ouahrani and Hamza Bennacer, " First principles study of structural, electronic and optical properties of indium gallium nitride arsenide lattice matched to gallium arsenide", Materials Science in Semconductor Processing 30,pp. 181-196, (2015).
M. J. Winiarski, M. Polak and P. Scharoch, "Anomalous band-gap bowing of AlN1-xPx alloy, Journal of Alloys and Compounds, Vol. 575, pp 158-161, (2013).
A. Laref, A. Altujar and S. J. Luo, " The electronic and optical properties of InGaN-based solar cells alloys: First-principles investigations via mBJLDA approach", Eur. Phys. J. B (2013)86: 475.
S. Goumri-Said, M. B. Kanoun, A. E. Merad, G. Merad and H. Aourag, Chem. Phys. 302, p. 135, (2004).
I. Petrov, K. Mojab, R. C. Powell, J. E. Greene, Appl. Phys. Lett. 60, 2491, (1992).
R. Ahmed S. J. Hashemifar, H. Akbarzadeh, M. Ahmed and F. e-Aleem, Computational Materials Science 39, pp. 580-586, (2007).
V. Cimalla, J. Pezoldt, G. Ecke, R. Kosiba, O. Ambacher, L. Spieβ, G. Teichert, H. Lu, W. J. Schaff, Appl. Phys. Lett. 83, 3468, (2003).
Q. Yan, P. Rinke, M. Scheffler andC. G. Van de Walle, "Strain effects in group-III nitrides: Deformation potentials for AlN, GaN and InN", Apll. Phys. Lett.95, 121111 (2009).
Q. Y. Chen, M. Xu, H. P. Zhou, M. Y. Duan, W. J. Zhu and H. L. He, "First-principles calculation of electronic structures and optical properties of wurtzite InxGa1-xN alloys", Physica B 403, pp. 1666-1672, (2008).
L. Shi, Y. Duan, X. Yang, G. Tang, L. Qin and L. Qiu, "Structural, electronic and elastic properties of wurtzite-structured TixAl1-xN alloys from first principles", Materials Science in Semconductor Processing 15, pp. 499-504, (2012).
R. Nunez-Gonzalez, A. Reyes-Serrato,A. Posada-Amarillas and D. H. Galvan, "First-principles calculation of the band gap of AlxGa1-xN and InxGa1-xN", Revista Mexicana De Fisica S54 (2), pp. 111-118, (2008).
E. Lopez-Apreza, J. Arriaga and D. Olguin"Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys", Revista Mexicana De Fisica 56 (3), pp. 183-194, (2010).
S. Kumar, S. Pandey, S.K. Gupta, T. K. Maurya, P. Schley, G. Gobsch and R. Goldhahn; "Band structure and optical properties of hexagonal In-rich InxAl1-xN alloys", J. Phys. Condens. Matter 23, 475801 (10pp) , (2011).
S. Adachi, "Properties of Group-IV, III-V and II-VI Semiconductors", Wiley Series in Materials for Electronic & Optoelectronic Applications, (2005).
S. Zhang, J.-j. Shi, S-g. Zhu, F. Wang, M. Yang and Z.-q. Bao, "Indium distribution and light emission in wurtzite InGaN alloys: Several-atom In-N clusters", Phys. Lett. A 374, pp. 4767-4773, (2010).
M. Ferhat, F. Bechstedt, "First principles calculations of gap bowing in InxGa1-xN and AlxIn1-xN alloys: Relation to structural and thermodynamic properties", Phys. Rev. B65, 075213,(2002).
S. Berrah, A. Boukortt and H. Abid, "The composition effect on the bowing parameter in the cubic InGaN, AlGaN and AlInN alloys", Semiconductor Physics, Quantum Electronics &Optoelectronics, V. 11, N1, pp. 59-62, (2008).
M. Ferhat, A. Zaoui, M. Certier and B. Khelifa, "Empirical tight-binding band structure of zinc-blende nitrides GaN, AlN and BN", Phys. stat. sol. (b) 195, 415, (1996).
R. R. Pelà, C. Caetano, M. Marques, L. G. Ferreira, J. Furthmüller and L. K. Teles, "Accurate band gaps of AlGaN, InGaN and AlInN alloys calculations based on LDA-1/2 approach", Appl. Phys. Lett., 98, 151907, (2011).
F. Litimein, B. Bouhafs, G. Nouet and P. Ruterana, Phys. Status Solidi B 243, 1577 (2006).
P. Schley, C. Naprerala, R. Goldhahn, G. Gobsch, J. Schörmann, D. J. As, K. Liscka, M. Feneberg, K. Thonke, F. Fuchs and F. Bechstedt, Phys. Status Solidi C 5, 2342 (2008).
R. F. W. Bader, "Atoms in Molecules: A Quantum Theory", Oxford University Press, Oxford, 1990.
R. F. W. Bader, P.M. Beddall, P.E. Cade, "Partitioning and characterization of molecular charge distributions", J. Am. Chem. Soc. 93 (13) (1971), pp. 3095-3107.
K. E. Laidig, R. F. W. Bader, " Properties of atoms in molecules: Atomic polarizabilities", J. Chem. Phys. 93 (1990) 7213.
