article · Electronic Structure
Computational research using density functional theory examined the physical characteristics of zinc sulphide nanosheets doped with rare earth elements: thulium, yttrium, gadolinium, and europium at a concentration of 6.25 per cent. Incorporating yttrium and thulium produced energetically stable non-magnetic phases, while europium and gadolinium doping resulted in thermodynamically stable ferromagnetic states with negative formation energies. All doped systems retained a planar atomic structure alongside expanded lattice parameters and bond lengths. The doping process altered electronic properties by shifting the Fermi level into the conduction band, reducing the band gap and producing n-type semiconductor behaviour. Furthermore, thulium and yttrium dopants delivered lower reflectance and higher transmittance across the visible light spectrum compared to gadolinium and europium. Calculations also confirmed that doping improved electrical conductivity.
Two-dimensional semiconductors are crucial for developing smaller and more efficient electronic components. Demonstrating that rare earth dopants can tailor the magnetic, optical, and electrical properties of zinc sulphide nanosheets provides fundamental insight for designing materials. Tuning whether a monolayer behaves as a ferromagnet or offers high optical transparency enables the customisation of two-dimensional materials for distinct functional roles.
The work indicates potential relevance for developers of solar cells, optoelectronic devices, spintronics, and thermoelectric systems seeking enhanced conductivity and tuned optical or magnetic performance. However, because this is an early-stage theoretical study based entirely on first-principles computational modelling, substantial laboratory synthesis and experimental verification are required before real-world device integration can occur.
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Abstract In this current study, we used the density functional theory method to examine the physical properties of ZnS nanosheets doped with Tm, Y, Gd, and Eu at a concentration of 6.25%. The non-magnetic phase is energetically stable when doped with Y and Tm. However, the ferromagnetic state is thermodynamically stable when doped with Eu and Gd, show negative formation energy. The optimised structure is a planar structure for all doped systems, with an increase in the lattice parameter and bond length. On doping, the Fermi level is pushed into the conduction band, narrowing the band gap and exhibiting typical n-type semiconducting behaviour. In a wider optical window, Tm and Y-doped systems have lower reflectance and more excellent transmittance than Gd and Eu-doped systems in the visible light spectrum. The electrical conductivity has been calculated using the BoltzTrap package. The electrical conductivity has been enhanced by doping, making it suitable for optoelectronic, solar cells, spintronics, and thermoelectrics applications.
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DOI: 10.1088/2516-1075/ad17d5
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