Structural, electronic, and optical properties of quaternary alloys Al0.50Ga0.50NxSb1-x : a first-principles study

M. Berber, N. Bouzouira, M. Mebrek, A. Boudali, H. Abid, H. Moujri


In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, electronic and optical properties of Al0.50Ga0.50NxSb1-x in zincblende structure. The exchange and correlation potential is described by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBEsol) coupled with TB-mBJ approaches. The studied structures shows that all structures are semiconductors and have a direct bandgap except Al0.50Ga0.50N0.25Sb0.75 which has a semi-metallic behavior. The optical properties such as refractive index, extinction coefficient and optical conductivity are discussed in detail. Our result shows these materials are considered as promising materials for optoelectronic applications in the visible and infrared region. To our knowledge this is the first time that a study has been done on this alloy and we would like it to serve as a reference for the next studies.


First-Principles Computation, GGA-PBEsol Approximation, TB-mBJ, Optical properties.

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M. Benchehima and H. Abid, Optik (Stuttg). 127 (2016) 6541.

Y. Chen, P. Zhu, L. Wu, X. Chen and P. Lu, Mod. Phys. Lett. B (2020) 2050111.

S. Das, A. S. Sharma, S. A. Gazi and S. Dhar, J. Cryst. Growth 535 (2020) 125532.

Y. Guan, G. Luo, D. Morgan, S. E. Babcock and T. F. Kuech, J. Phys. Chem. Solids 138 (2020) 109245.

H. Saidi and S. Ridene, Chem. Phys. Lett. 738 (2020) 136872.

Y. Guan, A. Rajeev, S. E. Babcock, L. J. Mawst and T. F. Kuech, J. Cryst. Growth (2020) 125611.

H. Xie, H. Lin, Q. Xu, H. Lu, Y. Sun, S. Hu and N. Dai, J. Cryst. Growth 534 (2020) 125464.

W. Kohn and L. J. Sham, Phys. Rev. 140 (1965) A1133.

P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz, An Augment. Pl. wave+ local orbitals Progr. Calc. Cryst. Prop. .

K. Schwarz, P. Blaha and G. K. H. Madsen, Comput. Phys. Commun. 147 (2002) 71.

G. K. H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt and L. Nordström, Phys. Rev. B 64 (2001) 195134.

J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.

F. Tran and P. Blaha, Phys. Rev. Lett. 102 (2009) 226401.

D. Koller, F. Tran and P. Blaha, Phys. Rev. B 83 (2011) 195134.

D. Koller, F. Tran and P. Blaha, Phys. Rev. B 85 (2012) 155109.

H. Jiang, J. Chem. Phys. 138 (2013) 134115.

S.-D. Guo and B.-G. Liu, EPL (Europhysics Lett. 93 (2011) 47006.

S. W. Fan, L. J. Ding, Z. L. Wang and K. L. Yao, Appl. Phys. Lett. 102 (2013) 22404.

B. G. Yalcin, Appl. Phys. A 122 (2016) 456.

S. Bagci and B. G. Yalcin, J. Phys. D. Appl. Phys. 48 (2015) 475304.

B. G. Yalcin, Phys. B Condens. Matter 462 (2015) 64.

F. Birch, Phys. Rev. 71 (1947) 809.

L. Vegard, J. Phys. 5 (1921) 393.

K. W. Wong and S. C. Lo, Phys. Lett. A 31 (1970) 260.

H. A. Donfack, Electronic and Optical Properties of Silicon-Germanium-Tin alloys, Arizona State University, (2011) .

R. de L. Kronig, Josa 12 (1926) 547.

H. A. Kramers, in Atti Cong. Intern. Fisica (Transactions of Volta Centenary Congress) Como, (1927) , vol. 2, pp. 545–557.

H. Ehrenreich and M. H. Cohen, Phys. Rev. 115 (1959) 786.

M. Dressel and G. Grüner, (2002) .

M. Fox, (2002) .

D. R. Penn, Phys. Rev. 128 (1962) 2093.

M. Hadjab, S. Berrah, H. Abid, M. I. Ziane, H. Bennacer and A. H. Reshak, Mater. Chem. Phys. 182 (2016) 182.



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