Original Article

Investigating the structural, electronic, and magnetic properties of Cd_1–xV_xTe: insights from first-principles calculations

¹ Laboratory of Materials, Electrical Systems, Energy and Environment (LM3SE), Materials and Energy Engineering Team, Faculty of Applied Sciences, Ibn Zohr University, Ait Melloul, Morocco
² Laboratory of Physics of Condensed Matter and Nano-Materials for Renewable Energies, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco
³ Science Engineer Laboratory for Energy, ENSAJ, Chouaib Doukkali University, 24002 El Jadida, Morocco
⁴ UNISA-UNESCO Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria, South Africa

^* e-mail: deug.fsa@gmail.com

Received: 27 January 2024
Accepted: 13 May 2024
Published online: 31 May 2024

Abstract

In our study, we aim to investigate the structural, electronic, and magnetic properties of Cd_1–xV_xTe, a diluted magnetic semiconductor with a Cadmium Telluride (CdTe) structure. To achieve this, we employ the full potential linear augmented plane wave method implemented in the CASTEP code, which allows us to accurately simulate the behavior of the system. To describe the electronic exchange and correlation effects, we adopt the Generalized Gradient Approximation (GGA) within the Density Functional Theory (DFT) framework. This choice of methodology ensures reliable and accurate calculations of the electronic and magnetic properties of Cd_1–xV_xTe. Our results reveal that the substitution of Cadmium by Vanadium (V) into the (Cd) site of the CdTe lattice does not alter the zinc blende crystal structure, demonstrating the stability and structural integrity of the system. Furthermore, our calculations demonstrate that the introduction of Vanadium impurities leads to spin polarization within the material, resulting in the emergence of a magnetic moment. Notably, we find that a Vanadium concentration of approximately x ≈ 0.12 leads to the strongest magnetic properties, characterized by a significant magnetic moment. These findings provide valuable insights into the behavior and potential applications of Cd_1–xV_xTe as a diluted magnetic semiconductor, shedding light on the interplay between structural, electronic, and magnetic properties in this material.