Open Access

ARTICLE

DFT insights on the Be_1-xCr_xS alloys for optoelectronic and magnetic devices

N. Kanwal^a, M. Ishfaq^a, S. A. Aldaghfag^b, S. Saleem^a, M. Yaseen^a,*

a Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, 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 2024, 21(1), 53-63. https://doi.org/10.15251/CL.2024.211.53

Received 26 September 2023; Accepted 09 January 2024;

Abstract

In this work, the electro-optical and magnetic characteristics of Be_1-xCr_xS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be_1-xCr_xS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be_1-xCr_xS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The maximum absorption of incident photons was found in ultraviolet (UV) span which implies their importance for optoelectronic applications. Results reveal that the studied alloy has potential applications in magnetic and optoelectronic gadgets.

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Keywords

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