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ARTICLE

Half-metallicity and structural properties of low-concentration Fe-doped SrS alloys: a first-principles study

S. Saleem^a, U. Parveen^a, H. AL-Ghamdi^b,*, M. Yaseen^a, I. Sajjad^a, Nasarullah^a

a Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan
b Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia

* Corresponding Author:

Chalcogenide Letters 2025, 22(3), 223-237. https://doi.org/10.15251/CL.2025.223.223

Received 21 December 2024; Accepted 07 March 2025;

Abstract

Present research reveals the doping effect on physical properties of Sr_1-xFe_xS by employing ab-initio calculations. The negative formation energy and optimization outcomes exhibit the stability of the Sr_1-xFe_xS alloys with ferromagnetic phase. Spin dependent band structure (BS) and density of states (DOS) interpret that Sr_1-xFe_xS revealed half metallic ferromagnetic (HMF) nature at 6.25% and 12.5% of Fe doping while metallic character is revealed at 25% concentration of dopant. Spin-up state of Sr_0.9375Fe_0.0625S and Sr_0.8750Fe_0.1250S depicts semiconductive behavior with bandgap value of 2.01/2.33 eV, correspondingly, while metallic in spin-down channel. The magnetism in the system is mainly originated because of Fe-d state that further confirmed from magnetic spin density. The total magnetic moments are 4.001, 7.9889, 16.0180 (µΒ) for 6.25%, 12.5% and 25% doping, respectively. Furthermore, optical features are investigated to explore the role of concentration on the response of alloys to incident light (0-10 eV). The ε1(0) value are 13.4, 26.9, 70.1 for Sr_0.9375Fe_0.0625S, Sr_0.8750Fe_0.1250S and Sr_0.75Fe_0.25S, respectively. The maximum absorption exists within of 3.4-7.89 eV for the studied compounds that make them suitable material for UV optoelectronic devices. Thus, the investigated alloys can be employed for spintronic and optical device usages.

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