Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

Obodo, Kingsley Onyebuchi; Gebreyesus, G.; Ouma, Cecil Naphtaly Moro; Obodo, J. T.; Ezeonu, Stella O.; P., D.; Bouhafs, B.

doi:10.1039/d0ra02464c

Cited by 35 publications

(24 citation statements)

References 51 publications

(67 reference statements)

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“…The calculation results indicate the U value has little effect on geometry structure and the main magnetism, but 4f states become localized from U > 4 eV, which is in accord with the previous theoretical findings of 4f orbitals using the GGA + U method [ 33 , 40 ]. Therefore, U = 6.0 eV is adopted in our study, which is similar to the former researches on lanthanide atom doped 2D systems [ 33 , 35 , 36 ].…”

Section: Calculation Methodologymentioning

confidence: 92%

“…However, for the 2D systems, research efforts of Ln atom doping are still limited. Only a few research works were conducted in the phosphorene and 2D TMDCs [ 33 , 34 , 35 , 36 ]. For example, Bai et al doped 2D MoS 2 with Er in the experiment and realized the up-conversion and down-conversion fluorescence emission in the near-infrared region in the system.…”

Section: Introductionmentioning

confidence: 99%

“…In 2017, Ouma et al investigated the Ln (Ce, Eu, Gd, Lu, Tm) doped MoS 2 monolayer using the DFT calculations, and discussed their structural, electronic, optical and magnetic properties [ 35 ]. Recently, Obodo et al conducted the DFT calculation of Ln-doped HfS 2 monolayer and found the induced magnetic moment and redshift of absorption spectrum after doping [ 36 ]. However, to the best of our knowledge, up to now, the Ln doped 2D InSe systems have not been explored yet, despite that the complex and tunable electronic structures of the doped InSe systems may hold substantial promise for many potential applications.…”

Section: Introductionmentioning

confidence: 99%

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Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Xie

Chen

2021

Nanomaterials

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Doping of foreign atoms may substantially alter the properties of the host materials, in particular low-dimension materials, leading to many potential functional applications. Here, we perform density functional theory calculations of two-dimensional InSe materials with substitutional doping of lanthanide atoms (Ce, Nd, Eu, Tm) and investigate systematically their structural, magnetic, electronic and optical properties. The calculated formation energy shows that the substitutional doping of these lanthanide atoms is feasible in the InSe monolayer, and such doping is more favorable under Se-rich than In-rich conditions. As for the structure, doping of lanthanide atoms induces visible outward movement of the lanthanide atom and its surrounding Se atoms. The calculated total magnetic moments are 0.973, 2.948, 7.528 and 1.945 μB for the Ce-, Nd-, Eu-, and Tm-doped systems, respectively, which are mainly derived from lanthanide atoms. Further band structure calculations reveal that the Ce-doped InSe monolayer has n-type conductivity, while the Nd-doped InSe monolayer has p-type conductivity. The Eu- and Tm-doped systems are found to be diluted magnetic semiconductors. The calculated optical response of absorption in the four doping cases shows redshift to lower energy within the infrared range compared with the host InSe monolayer. These findings suggest that doping of lanthanide atoms may open up a new way of manipulating functionalities of InSe materials for low-dimension optoelectronics and spintronics applications.

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Section: Calculation Methodologymentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Xie

Chen

2021

Nanomaterials

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“…The calculated band structures and their respective DOS and PDOS for Gr, HfS 2 and Gr-HfS 2 heterostructure are shown in Fig. 3 22 As can be seen in Fig. 3, the weak interaction between the two layers in the Gr-HfS 2 vdW heterostructure resulted in a vanishingly small bandgap (30.7 meV) opening at gamma point.…”

Section: Electronic Propertiesmentioning

confidence: 89%

“…-5. Gr is semi metallic while HfS 2 is a semi conductor having a band gap of 1.30 eV 22. The monolayer of HfS 2(Fig.…”

mentioning

confidence: 99%

Two-dimensional graphene–HfS₂ van der Waals heterostructure as electrode material for alkali-ion batteries

et al. 2020

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Electronic, Optical, and Magnetic Properties of Fe‐ or Co‐Doped 2D 2H‐CrSe₂

Lan

Qin

et al. 2023

Cryst. Res. Technol.

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The effect of substitution of Cr in 2H‐CrSe2 by Fe and Co on its electronic, optical, and magnetic properties is studied by first‐principles density functional theory. Spin‐polarized semiconducting state is realized in CrSe2 by substitutional doping of Fe and Co, while a semimetallic state is obtained by Fe doping and the magnetic moment after Fe doping is 4.52 μB. On Co substitution, it is observed that the system presents metallic properties, with relatively low light absorption and reflectance, and good transparency. The magnetic moment after Co doping is 2.71 μB. The absorption coefficient of CrSe2 to visible light increases with the doping of Fe and Co, and the peak value is redshifted, which is conducive to the further application of CrSe2 in the field of optoelectronics.

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Controlling the electronic and optical properties of HfS₂ mono-layers via lanthanide substitutional doping: a DFT+U study

Abstract: Density functional theory with the Hubbard U parameter calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms in the HfS2 mono-layer..

Cited by 35 publications

References 51 publications

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Two-dimensional graphene–HfS₂ van der Waals heterostructure as electrode material for alkali-ion batteries

Electronic, Optical, and Magnetic Properties of Fe‐ or Co‐Doped 2D 2H‐CrSe₂

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Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

Abstract: Density functional theory with the Hubbard U parameter calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms in the HfS2 mono-layer..

Cited by 35 publications

References 51 publications

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Two-dimensional graphene–HfS2 van der Waals heterostructure as electrode material for alkali-ion batteries

Electronic, Optical, and Magnetic Properties of Fe‐ or Co‐Doped 2D 2H‐CrSe2

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Product

Resources

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Controlling the electronic and optical properties of HfS₂ mono-layers via lanthanide substitutional doping: a DFT+U study

Two-dimensional graphene–HfS₂ van der Waals heterostructure as electrode material for alkali-ion batteries

Electronic, Optical, and Magnetic Properties of Fe‐ or Co‐Doped 2D 2H‐CrSe₂