Journal
SURFACES AND INTERFACES
Volume 27, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.surfin.2021.101545
Keywords
Density functional theory; AA-SnS2 bilayer; Electronic structure; Magnetic properties; Optical properties
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The electronic, magnetic, and optical properties of AA-SnS2 bilayers doped with transition metals were investigated using density functional theory. Different transition metals prefer to occupy different sites, with single-doped systems exhibiting magnetic ground states and binary-doped systems showing varying magnetic ground states. Transition metal doping significantly modifies the optical properties of AA-SnS2 bilayers.
Electronic, magnetic, and optical properties of AA-SnS2 bilayer doped with transition metals (TMs) were investigated using the density functional theory (DFT). It has been found that some TM-doped atoms (V, Cr, and Ni) prefer to occupy the octahedral site, while Mn, Fe, and Co atoms tend to occupy the tetrahedral sites. The ground state of single V-, Cr-, Mn-, Fe-, and Co-doped systems are magnetic, which comes mainly from 3d orbitals of TM atoms. Based on the charge density distribution, the covalent bonding features are between the TM and S atoms. In the case of 2-TM doping, V, Mn, Fe, and Co atoms evolve the system towards weak antiferromagnetism (AFM). Whereas the Cr-doped system has a weak ferromagnetic (FM) ground state. In addition, TM doping elements significantly modify the optical properties of the AA-SnS2 bilayer. These results show that the TM-doped AA-SnS2 bilayer can be a helpful candidate for spintronic and UV coating applications.
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