Document Type : Research
Authors
Department of Physics, Payame Noor University, Tehran, Iran
Abstract
This paper has studied the electronic properties of PdS2 monolayers doped with substitutional 3d, 4d, and 5d transition metals (TMs). The findings indicate that when a Pd atom is replaced by 3d metals (Sc, Fe), 4d metals (Y, Ru, Rh), and 5d metals (Os) through doping, the Fermi level moves towards the valence band maximum (VBM) or lies slightly below and around the conduction band minimum (CBM). Thus, the structure exhibits p-type semiconducting behavior. However, for doping with 3d metals (Ti, Cr, Co), 4d metals (Zr, Mo), and 5d metals (Hf, W, Ir, Au), the Fermi level penetrates into the CBM or located above and near the VBM, indicating n-type semiconducting behavior. The electronic structure of PdS2 remains a pristine semiconductor when doped with 3d metals (Ni, Zn), 4d metals (Pd, Cd), and 5d metals (Pt, Hg), with the largest band gap corresponding to these metals. Doping with 3d metals (V, Mn, Cu), 4d metals (Nb, Tc, Ag), and 5d metals (Ta, Re) significantly alters the electronic structure, converting the system into a conductor. These diverse changes can provide a scientific basis for developing spintronic devices.
Keywords
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