Transition Metal Doped ZnS Monolayer: The First Principles Insights

Chaurasiya, Rajneesh; Dixit, Ambesh

doi:10.1007/978-3-319-97604-4_9

Cited by 3 publications

(1 citation statement)

References 17 publications

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“…They have improved the material's electrical characteristics while retaining its excellent optical features. Zinc sulphide (ZnS) thin films have been extensively explored experimentally and theoretically [18][19][20][21][22]. Adding rare earth elements to ZnS-2D as dopants is one method for improving its optoelectronic characteristics.…”

Section: Introductionmentioning

confidence: 99%

Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study

Es-Smairi,

Fazouan,

Maskar

et al. 2024

Electron. Struct.

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In this current study, we used the density functional theory (DFT) 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 with a negative formation energy value. The optimized 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 on doping suitable for its application in optoelectronic devices, solar cells, spintronics and thermoelectrics.

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Section: Introductionmentioning

confidence: 99%

Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study

Es-Smairi,

Fazouan,

Maskar

et al. 2024

Electron. Struct.

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A DFT insight into magnetic, optoelectronic and thermoelectric properties of h-Zn1-xCuxS monolayer

Es-Smairi,

Fazouan,

Atmani

2023

Computational and Theoretical Chemistry

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Absorption enhancement by transition metal doping in ZnS

Gurung

Ekanayaka

Yost

et al. 2019

Mater. Res. Express

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Transition metal doping is an effective tool for controlling optical absorption in ZnS and hence the number of photons absorbed by photovoltaic devices. By using first principle density functional calculations, we compute the change in number of photons absorbed upon doping with a selected transition metal and found that Ni offers the best chance to improve the performance. This is attributed to the formation of defect states in the band gap of the host ZnS which give rise to additional dipole-allowed optical transition pathways between the conduction and valence band. Analysis of the defect level in the band gap shows that TM dopants do not pin Fermi levels in ZnS and hence the host can be made n- or p- type with other suitable dopants. The measured optical spectra from the doped solution processed ZnS nanocrystal supports our theoretical finding that Ni doping enhances optical absorption the most compared to Co and Mn doping.

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Transition Metal Doped ZnS Monolayer: The First Principles Insights

Cited by 3 publications

References 17 publications

Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study

Rare earth (Tm, Y, Gd, and Eu) doped ZnS monolayer: a comparative first-principles study

A DFT insight into magnetic, optoelectronic and thermoelectric properties of h-Zn1-xCuxS monolayer

Absorption enhancement by transition metal doping in ZnS

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