Effects of 3d transition metal impurities and vacancy defects on electronic and magnetic properties of pentagonal Pd2S4: competition between exchange splitting and crystal fields

Abstract

In this paper, we first investigate the electronic properties of the two-dimensional structure of dichalcogenide Pd2S4. These properties strongly depend on the crystal field splitting which can change by atomic vacancies (S and Pd vacancies). The main purpose of the present paper is to create remarkable magnetic properties in the system by adding 3d transition metal atoms where the presence of Mn, Cr, and Fe creates the exchange interaction in the system as well as change in the crystal field. The created magnetic properties strongly depend on the competition between exchange interaction and crystal field to separate the levels of d orbitals. In addition, the presence of the transition metals in the structures with S and Pd vacancy has been investigated carefully. The calculations demonstrate that we can achieve an extensive range of magnetic moment up to 3.131 $${\mu }_{B}$$ μ B . The maximum one is obtained in the presence of Mn and absence of sulfur while some of the doped structures does not have magnetic moment. Our results show that Pd vacancy in the presence of Cr, Mn and Fe metals increases the magnetic property of the Pd2S4 structure. The extensiveness and variety of the obtained properties can be used for different magnetic and non-magnetic applications.

Tailoring Electronic Properties on Bi2O2Se under Surface Modification and Magnetic Doping

“…We study their electronic properties and the effects of introducing magnetic impurities with 3d TM elements such as Mn, Fe, Co, and Ni. The 3d-TM elements are considered a standard and effective way to modulate the electronic and magnetic properties of different 2D materials, , providing a good background to explore the effect of magnetism in the BOS structure.…”

Promoting Polysulfide Redox Reactions through Electronic Spin Manipulation

“…The coordination environment of surface active sites can be modified through atomic doping, , the formation of heterojunctions, changing the geometric configuration, topographically disordered design, or adjusting the stoichiometry. , In particular, beyond affecting the charge carrier density and thus the charge transport properties of the material, the introduction of vacancies modifies the spin coupling within the catalyst, thus the number of unpaired electrons. This is reflected by a change in magnetic properties related to the exchange interaction and crystal field effects, which determines the splitting of the d orbital energy level that can impact the catalyst activity and selectivity. − …”