Work

First Principle Calculations of Structural, Electronic and Magnetic Properties of Mn Doped ZnS

Year: 2025

Type: article

Abstract: In the present research work, a TBmBJ Exchange-Correlation Functional has been utilized to compute the spin polarized density functional theory. Various properties like structural, electronic as well as magnetic have been computed of Zn1 – x MnxS (x= 50%, 25%, 12.5% and 6.25%). The present computed values of bandgap using TBmBJ matched well with the experimental results. Due to strong p-d hybridization, ferromagnetic exchange interactions between Mn -3d atom states are studied via S atom and magnetic moments are measured of these atoms. The exchange splitting parameters N0α and N0β are analysed to verify the existence of ferromagnetism. Mn doped ZnS compositions display an n-semiconductor behavior. The presence of d-states at the upper edge of the valence band suggests that the studied materials are very good candidates to fabricate the magneto -optical devices.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.17774430

Authors: Hafiz Tayyab Mahmood, Muhammad Amin, Azeem Nabi, Asghar Ali, Babur Zahir, Tahir Arshad, Anwar ul Haq

Institutions: University of Lahore, Pakistan Institute of Engineering and Applied Sciences, University of Gujrat, University of Management and Technology

Language: English

Topic: ZnO doping and properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7108360551

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