Electronic, optical and magnetic properties of TM-doped CdTe nanosheet: First-principles calculations

Abstract

The electronic, magnetic, and optical properties of two-dimensional (2D) CdTe nanosheets (N.S.) with substitutional doping of transition metal atoms (Cr, Mn, Fe, Co, V, Cu) were investigated using density functional theory (DFT). To determine the stable magnetic phases, the total energies of doped nanosheets were optimized for various ferromagnetic and antiferromagnetic configurations. The findings reveal that, while the pristine nanosheet exhibits a non-magnetic, wide-bandgap (3.28 eV) semiconductor behavior, doping with transition metal atoms induces magnetic moments, leading to structural reconstruction around the dopant and its neighboring atoms. The Cr- and Co-doped CdTe nanosheets, exhibiting 100 % spin polarization, are promising candidates for spintronic devices due to their strong half-metallic ferromagnetic properties. The optical spectra of both pure and transition metal-doped CdTe nanosheets were calculated along the z-axis as a function of wavelength (λ). The computed optical properties include the complex dielectric function and absorption as a function of wavelength. These interesting results suggest that TM-doped CdTe nanosheets hold potential for applications in nanodevices and spintronic devices based on low-dimensional nanostructures.