First-Principles Study of the Structural Stability and Electronic Structure of Bulk ZnS Using the SIESTA Code

SANDHYA RAJPUT; Dr Kusumanjali Deshmukh; Jagjeet Kaur Saluja

First-Principles Study of the Structural Stability and Electronic Structure of Bulk ZnS Using the SIESTA Code

Author(s)	Ms. SANDHYA RAJPUT, Dr. Dr Kusumanjali Deshmukh, Dr. Jagjeet Kaur Saluja
Country	India
Abstract	In this study, density functional theory calculations based on first principles were performed using SIESTA 4.1.5 to explore the structural and electronic properties of zinc-blende ZnS. Specifically, the generalized gradient approximation with the Perdew–Burke–Ernzerhof exchange-correlation functional, a double-zeta polarized basis set, and norm-conserving Troullier–Martins pseudopotentials were used. The former was applied to analyze the structure of the materials by means of lattice and bond parameters, cell volume, cohesive energy, and formation enthalpy. The authors predicted a Zn–S bond length equal to 2.4008 Å, a tetrahedral bond angle of 109.47°, and the cell volumes of 170.4283 Å 3 for the primitive-cell model and 1363.4215 Ås 3 for the super cell model. The latter was used to determine the band-structure, density-of-states, and projected-density-of-states properties of ZnS. According to the researchers, the global band gaps of the material were 1.78 eV for both models, while the analysis of electronic states allowed characterizing the contributions of Zn and S orbitals to the valence and conduction bands. This description can be used to support further research on the structural and electronic properties of ZnS. However, verifying computational parameters, structural models, and band-gap energies is essential to compare the results with experimental data and evaluate the semiconductor’s potential application in optoelectronic devices.
Keywords	Zinc sulfide, density functional theory, SIESTA, GGA-PBE, electronic band structure, density of states, semiconductor.
Field	Physics > Nano Technology / Nuclear
Published In	Volume 8, Issue 5, September-October 2026
Published On	2026-10-11

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First-Principles Study of the Structural Stability and Electronic Structure of Bulk ZnS Using the SIESTA Code

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