Investigation by First-Principles Calculation of the Structural and Electronic Properties of Hexagonal SrLiP

Abstract:

In this work, the structural and electronic properties of the ternary phosphide SrLiP, which crystallizes in the hexagonal space group P6 ̅2m (N°.187), were investigated using Density Functional Theory (DFT). To optimize the equilibrium geometry, we used the Generalized Gradient Approximation (GGA) with the Full-Potential Linearized Augmented Plane-Wave approach (FP-LAPW) method. The optimized structure is found to be mechanically stable. The calculated electronic band structure of SrLiP, within GGA approach shows that it exhibits a semiconducting behavior with an estimated band gap of about 0.85 eV. The projected density of states (PDOS) indicates that the top of the valence band is mainly dominated by P-p states, while Sr and Li orbitals contribute significantly to the bottom of the conduction band, indicating hybridization effects governing the electronic transitions. Owing to its structural stability and moderate band gap, SrLiP may represent a promising candidate for potential optoelectronic applications.

• Periodical: Materials Science Forum (Volume 1199)
• Pages: 25-30
• DOI: https://doi.org/10.4028/p-zNej3e
• Online since: August 2026
• Authors: Bejja Nihad*, Bencheikh Mounaim, Darhi Zakariae, Farid Falyouni, Larbi El Farh
• Keywords: Density Functional Theory, Density of States, Electronic Band Structure, Generalized Gradient Approximation, Hexagonal Phosphides, Optoelectronic Materials, SrLiP

References

[1] S. M. Sze et K. K. Ng, « Physics of Semiconductor Devices », 2006.

[2] B. G. Streetman et S. K. Banerjee, Solid state electronic devices, 7. ed., Global ed. in Always learning. Boston Munich: Pearson, 2016.

[3] P. Sivakumar, P. Peranantham, V. V. S. Kumar, K. Asokan, et Y. L. Jeyachandran, « Structure, composition and photoconductivity analysis of zinc tin phosphide ternary compound nanoparticles synthesized by chemical method », J Mater Sci: Mater Electron, vol. 32, no 7, p.8767‑8777, avr. 2021.

DOI: 10.1007/s10854-021-05548-8

[4] C. Kittel, Introduction to solid state physics, 8. ed., [Repr.]. Hoboken, NJ: Wiley, 20.

[5] M. Orio, D. A. Pantazis, et F. Neese, « Density functional theory », Photosynth Res, vol. 102, no 2‑3, p.443‑453, déc. 2009.

DOI: 10.1007/s11120-009-9404-8

[6] « Reviews in Computational Chemistry », Reviews in Computational Chemistry, 1996.

[7] J. P. Perdew, K. Burke, et M. Ernzerhof, « Generalized Gradient Approximation Made Simple», Phys. Rev. Lett., vol. 77, no 18, p.3865‑3868, oct. 1996.

DOI: 10.1103/physrevlett.77.3865

[8] P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen, et L. D. Marks, « WIEN2k: An APW+lo program for calculating the properties of solids », The Journal of Chemical Physics, vol. 152, no 7, p.074101, févr. 2020.

DOI: 10.1063/1.5143061

[9] P. Hohenberg et W. Kohn, « Inhomogeneous Electron Gas », Phys. Rev., vol. 136, no 3B, p. B864‑B871, nov. 1964.

DOI: 10.1103/physrev.136.b864

[10] W. Kohn et L. J. Sham, « Self-Consistent Equations Including Exchange and Correlation Effects », Phys. Rev., vol. 140, no 4A, p. A1133‑A1138, nov. 1965.

DOI: 10.1103/physrev.140.a1133

[11] J. P. Perdew, K. Burke, et M. Ernzerhof, « Generalized Gradient Approximation Made Simple», Phys. Rev. Lett., vol. 77, no 18, p.3865‑3868, oct. 1996.

DOI: 10.1103/physrevlett.77.3865

[12] « Materials Project », Materials Project. Consulté le: 4 mars 2026. [En ligne]. Disponible sur: https://next-gen.materialsproject.org/materials/mp-10614?formula=SrLiP.