Density Functional Theory Analysis of Structural and Electronic Properties of IV–VI Semiconductors: PbSe, PbS, and PbSe₁₋ₓSₓ Alloys
DOI:
https://doi.org/10.22399/ijcesen.4164Keywords:
FP-LAPW, DFT, semiconductors, electronic structure, optical absorptionAbstract
This study presents first-principles calculations performed within the framework of density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k. Exchange–correlation interactions are described through the Wu–Cohen generalized gradient approximation (WC-GGA), while the modified Becke–Johnson (mBJ) potential is applied to improve the accuracy of the electronic band gap. The analysis initially focuses on the structural and electronic properties of PbS and PbSe in their NaCl-type phase. The results confirm that both compounds exhibit a direct band gap located at the L point. The investigation then extends to the ternary PbSe₁₋ₓSₓ alloys, where the influence of composition on lattice parameters and bulk modulus is systematically examined. The findings reveal clear deviations from Vegard’s law, interpreted within the theoretical framework proposed by Zunger and co-workers. Furthermore, the dependence of the band gap on alloy composition is analyzed under different pressure conditions. In addition to electronic properties, the optical response is also explored, including the dielectric function, refractive index, absorption coefficient, and reflectivity, highlighting the potential of these materials for optoelectronic and photovoltaic applications.
References
[1] S. H. Wei, H. Krakauer, Phys. Rev. Lett. 55, 1200 (1985)
[2] G.A. Baraff, M. Schülter, Phys. Rev. B 30, 3460 (1981)
[3] M. Lannoo, M. Schülter, L.J. Sham, Phys. Rev. B 32, 3890 (1984)
[4] L.K. Teles, J. Furthmuller, L.M.R. Scolfaro, J.R. Leite, F. Bechstedt, Phys. Rev. B 62, 2475 (2000)
[5] M.A. Blanco, A. Martín Pendás, E. Francisco, J.M. Recio, R. Franco, J. Mol. Struct.Theochem.368, 245 (1996).
[6]P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Austria, 2001.
[6] P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964)
[7] W. Kohn L.J. Sham, Phys. Rev. 140, B1133 (1965)
[8] F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 5390 (1944)
[9] J.P. predew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
[10] B.K. Agrawal, S. Agrawal, P.S. Yadav, and S. Kumar, J. Phys.: Condens. Matter 9, 1763 (1997).
[11] J.S. Almeida and R. Ahuja, Appl. Phys. Lett. 89 61913 (2006)
[12] R. Miloua, Z. Khebbab, F. Miloua, N. Benramdane, Phys. Lett. A372, 1910 (2008)
[13]O. Madelung, M. Schulz, H.Weiss (Eds), Numerical Data and Functional Relationships in Science and Technology Landolt-Bornstei, New Series, vol. 17, Springer, Berlin, 1983
[14] M.L. cohen, J.R. chelkowsky, Electronic Structure and Optical Properties of Semiconductors, second ed, Springer Series in Solid States Sciences,vol.75, Springer-Verlag, Berlin, 1989.
[15] M.Lach-hab, A.D. Papaconstantopoulos, J.M. Mehl, J. Phys. Chem. Solids 63,833 (2002)
[16] S. Wei, A. Zunger, Phys.Rev. B55, 13605 (1997)
[17] A. Zaoui and F. El Haj Hassan, J. Phys.: Condens. Matter 13, 253 (2001)
[18] Kacimi S, Zaoui A, Abbar B and Bouhafs B J. Alloys Compounds 462 135(2008).
[19] R Dalven, Ehrenreich H, Seitz F and Turnbull D (ed) Solid State Physics vol 28 p 179 (1973).
[20] L. Vegard, Z. Phys, 517 (1921)
[21] E.A. Albanesi, C.M.I. Okoye, C.O. Rodriguez, E.L. Peltzer, Y. Blanca, A.D. Petukhov, Phys. Rev. B 61, 16589 (2000).
[22] P. Dufek, P. Blaha, K Schwarz, Phys. Rev. B 50, 7279 (1994)
[23] G.B. Bachelet, N.E. Christensen, Phys. Rev. B31, 879 (1995)
[24] E. Engel, S.H. Vosko, Phys. Rev. B 47, 13164 (1993)
[25] A. Zaoui, S. Kacimi, M. Zaoui, B. Bouhafs, Materials Chemistry and Physics 114, 650 (2009)
[26] Z. Charifi, H. Baaziz, N. Bouarissa, Int. J. Mod. Phys. B18, 137 (2004)
[27] J. Van Vechten and T.K. Bergstresser, Phys. Rev. Lett. 31, 3351 (1970)
[28] J.E. Bernard and A. Zunger, Phys. Rev. Lett. 34, 5992 (1986)
[29] Z. Nabi, B. Abbar, S. Meçabih, A. Khalfi, N. Amrane, Comput.mat.sci, 18, 127 (2000)
[30] G. Nimtz, B. Schlicht, Narrow-gap Semiconductors, Springer, New Work, (1985)
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2025 International Journal of Computational and Experimental Science and Engineering
This work is licensed under a Creative Commons Attribution 4.0 International License.
