Abstract
Structural, electronic, optical, and thermal properties of ternary II–IV–V2 (BeSiSb2 and MgSiSb2) chalcopyrite semiconductors have been calculated using the full-potential linearized augmented plane wave scheme␣in the generalized gradient approximation. The optimized equilibrium structural parameters (a, c, and u) are in good agreement with theoretical results obtained using other methods. The band structure and density of states reveal that BeSiSb2 has an indirect (Γ–Z) bandgap of about 0.61 eV, whereas MgSiSb2 has a direct (Γ–Γ) bandgap of 0.80 eV. The dielectric function, refractive index, and extinction coefficient were calculated to investigate the optical properties, revealing that BeSiSb2 and MgSiSb2 present very weak birefringence. The temperature dependence of the volume, bulk modulus, Debye temperature, and heat capacities (C v and C p) was predicted using the quasiharmonic Debye model at different pressures. Significant differences in properties are observed at high pressure and high temperature. We predict that, at 300 K and 0 GPa, the heat capacity at constant volume C v, heat capacity at constant pressure C P, Debye temperature θ D, and Grüneisen parameter γ will be about 94.91 J/mol K, 98.52 J/mol K, 301.30 K, and 2.11 for BeSiSb2 and about 96.08 J/mol K, 100.47 J/mol K, 261.38 K, and 2.20 for MgSiSb2, respectively.
Similar content being viewed by others
References
B.F. Levine, Phys. Rev. B 7, 2600 (1973).
J.L. Shay, L.M. Schiavone, E. Buehier, and J.H. Wernick, Appl. Phys. Lett. 43, 2805 (1972).
S. Wagner, J.L. Shay, P. Migliorato, and H.M. Kasper, Appl. Phys. Lett. 25, 434 (1974).
L.L. Kazmerski and Y. Juang, J. Vac. Sci. Technol. 14, 769 (1977).
I.V. Fedorchenko, A.N. Aronov, L. Kilanski, V. Domukhovski, A. Reszka, B.J. Kowalski, E. Lahderanta, W. Dobrowolski, A.D. Izotov, and S.F. Marenkin, J. Alloys Compd. 599, 121 (2014).
W.R.L. Lambrecht and X. Jiang. Phys. Rev. B 70, 045204 (2004).
L. Wei, G.D. Zhang, W.L. Fan, Y.L. Li, L. Yang, and X. Zhao, J. Appl. Phys. 114, 233501 (2013).
Z.W. Zhang, D.T. Reid, S.C. Kumar, M. Ebrahim-Zadeh, P.G. Schunemann, K.T. Zawilski, and C.R. Howle, Opt. Lett. 38, 5110 (2013).
S. Sahin, Y.O. Ciftci, K. Colakoglu, and N. Korozlu, J. Alloys Compd. 529, 1 (2012).
J.L. Shay and J.H. Wernick, Ternary Chalcopyrite Semiconductors: Growth, Electronic Properties and Applications (New York: Pergamon, 1975).
W. Feng, D. Xiao, J. Ding, and Y. Yao, Phys. Rev. Lett. 106, 016402 (2011).
V. Kumar, S.K. Tripathy, V. Jha, and B.P. Singh, Phys. Lett. A 378, 519 (2014).
W.H. Bloss, F. Pfisterer, and H.W. Schock, Adv. Sol. Energy 4, 201 (1988).
S.N. Rashkeev, S. Limpijumnong, and W.R.L. Lambrecht, Phys. Rev. B 59, 2737 (1999).
L. Shi, J. Hu, Y. Qin, Y. Duan, L. Wu, X. Yang, and G. Tang, J. Alloys Compd. 611, 210 (2014).
B. Kocak, Y.O. Ciftci, and G. Surucu, J. Electron. Mater. 46, 247 (2017).
P. Dey, J. Bible, S. Datta, S. Broderick, J. Jasinski, M. Sunkara, M. Menon, and K. Rajan, Comput. Mater. Sci. 83, 185 (2014).
Z. Zhaochun, P. Ruiwu, and C. Nianyi, Mater. Sci. Eng. B 54, 149 (1998).
A.V. Kopytov, A.S. Poplavnoi, and M.K. Ufimtsev, J. Struct. Chem. 54, 843 (2013).
J.E. Jaffe and A. Zunger, Phys. Rev. B 29, 1882 (1984).
D.D. Koelling and B.N. Harmon, J. Phys. C: Sol. Stat. Phys. 10, 3107 (1977).
P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Vienna: Vienna University of Technology, 2001).
J.P. Perdew, K. Burke, and M. Ernzerlof, Phys. Rev. Lett. 77, 3865 (1996).
F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009).
A.D. Becke and E.R. Johnson, J. Chem. Phys. 124, 221101 (2006).
H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
M.A. Blanco, E. Francisco, and V. Luaña, Comput. Phys. Commun. 158, 57 (2004).
International Tables␣for Crystallography, vol. A, edited by Th. Hahn, 5e edition, 2005.
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1947).
J.R. Macdonald and D.R. Powell, J. Res. Natl. Bur. Stand. A 75, 441 (1971).
Wikipedia.org/wiki/Ionic_radius. Accessed 3 June 2017
C. Kittel, Physique de l’état solide Cours et problèmes, 7eédition (Dunod, Paris, 1998).
B. Amrani, H. Achour, S. Louhibi, A. Tebboune, and N. Sekkal, Solid State Commun. 148, 59 (2008).
C. Suh and K. Rajan, Appl. Surf. Sci. 223, 148 (2004).
J. Sun, H.T. Wang, N.B. Ming, J. He, and Y. Tian, Appl. Phys. Lett. 84, 4544 (2004).
S. Saha and T.P. Sinha, Phys. Rev. B 62, 8828 (2000).
M. Fox, Optical Properties of Solids (New York: Oxford University Press, 2001), p. 6.
S. Hufner, R. Claessen, F. Reinert, Th Straub, V.N. Strocov, P. Steiner, R. Ahuja, S. Auluck, B. Johansson, and M.A. Kan, Phys. Rev. B 50, 2128 (1994).
H.Z. Tributsch, Naturforschung A 32A, 972 (1977).
A.T. Petit and P.L. Dulong, Ann. Chim. Phys. 10, 395 (1819).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Benlamari, S., Boukhtouta, M., Taïri, L. et al. First-Principles Study of Structural, Electronic, Optical, and Thermal Properties of BeSiSb2 and MgSiSb2 . J. Electron. Mater. 47, 1904–1915 (2018). https://doi.org/10.1007/s11664-017-5985-8
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-017-5985-8