Strongly enhanced infrared absorption of HfSe2 monolayer by lanthanide doping: A first-principles study

Habib, Haris; Zhao, Wenjing; Mir, Sibgha; Ma, Liang; Tian, Guangjun

doi:10.1016/j.rinp.2023.106415

Cited by 4 publications

(3 citation statements)

References 44 publications

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“…And for 0.5 Ln-BMO, the peak value of the infrared region has a different degree of change. These peaks correspond to electron transitions between the band gaps, which are attributed to the long-lived electronic energy levels of [Ln] 4d and the interaction between [O] 2p and [Ln] 4d [54,55].…”

Section: Complex Dielectric Constant ε(ω)mentioning

confidence: 99%

“…As for the calculated absorption coefficient, it can be observed that the doping of Ln 3+ ions presents a new absorption peak that cannot appear in the intrinsic material in the infrared region and visible region (less than 2.0 eV), which is attributed to the introduction of the Ln 3+ ions. And Ln 3+ ions have a smaller ionic radius and a stronger ionic charge that leads to the extra electronic state in the band gap, resulting in the appearance of the low-energy absorption band [54]. Especially in the visible region, 0.25 Gd-BMO and 0.5 Gd-BMO exhibit a strong absorption coefficient and low reflectance, which further indicates that Gd-BMO has a strong light response and transmittance, and explains the reason that Gd-BMO has strong light catalytic ability, which is consistent with the previous analysis.…”

Section: Reflectivity R(ω) and Absorption Coefficient α(ω)mentioning

confidence: 99%

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Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

et al. 2023

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Based on density functional theory (DFT), theoretical models of three kinds of lanthanide rare earth metal ion-doped γ-Bi2MoO6 were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The geometric structure, electronic structure, and optical properties of the model were calculated, and the influence of doped Ln3+ ions on the structures and properties of the system was analyzed. The results revealed that the substitution of smaller ionic radius Ln3+ ions for Bi3+ ions caused a contraction of the lattice parameters. At the same time, the contribution of the [Ln]4d near valence band and conduction band reduced the bandwidth of γ-Bi2MoO6, forming the Ln-O ionic bond with different strengths to obtain higher charge conductivity and charge-separation ability. Secondly, Ln3+ ions have a strongly ionic charge, which leads to the appearance of optical absorption bands in the infrared region and part of the visible region. This reduces the reflection in the visible region, improves the utilization rate, delays the loss of electron energy, and promotes phase matching in the visible region. And the Gd3+-doped system has better photocatalytic activity than the other Ln3+-doped system. This research provides theoretical insights into doped lanthanide rare earth ions and also provides strategies for the modification of γ-Bi2MoO6 nanomaterials.

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Section: Complex Dielectric Constant ε(ω)mentioning

confidence: 99%

Section: Reflectivity R(ω) and Absorption Coefficient α(ω)mentioning

confidence: 99%

Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

et al. 2023

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“…These 2D materials have many limitations, including a zero-band gap in graphene [7], energetic instability in phosphorene [8], or low carrier mobility in monolayer TMDCs [9], that should be addressed before they can be used for practical applications. To address these issues, many approaches have already been developed, including strain engineering [10], molecule functionalization [11], doping [12], electric fields [13,14], and stacking layers [15][16][17][18][19]. Among these methods, the creation of stacking layers, i.e.…”

Section: Introductionmentioning

confidence: 99%

First-principles studies on the structural, electronic, and optical properties of 2D transition metal dichalcogenide (TMDC) and Janus TMDCs heterobilayers

Habib,

Zhao,

Mir

et al. 2023

J. Phys.: Condens. Matter

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Van der Waals heterobilayers formed by vertically stacked two-dimensional materials could be a viable candidate for optoelectronics. This study carried out first-principles calculations to study the geometrical, electronic and optical properties of heterobilayers consisting transition metal dichalcogenide (TMDC) SnSe2 and Janus TMDCs ZrSSe and SnSSe. Eight possible configurations SeSnSe–SSnSe (I), SeSnSe–SeSnS (II), SeSnSe–SZrSe (III), SeSnSe–SeZrS (IV), SSnSe–SZrSe (V), SSnSe–SeZrS (VI), SeSnS–SZrSe (VII) and SeSnS–SeZrS (VIII) are dynamically, thermally, energetically and mechanical stable. Six configurations, (I, II, III, IV, V and VI) have indirect band gaps with type-II band alignments, enhancing carrier lifetime an essential feature for potential applications in photovoltaic and nanoelectronics devices. In contrast, VII and VIII have indirect band gap with a type-I band alignment, facilitating efficient recombination of electron–hole pairs under high irradiation. All heterobilayers demonstrated significant optical absorption in the visible region. These findings highlight the potential utilization of heterobilayers in electronic and optoelectronic devices.

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Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures

Wei,

Yang,

Sun

et al. 2023

J Mol Model

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Strongly enhanced infrared absorption of HfSe2 monolayer by lanthanide doping: A first-principles study

Cited by 4 publications

References 44 publications

Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

First-principles studies on the structural, electronic, and optical properties of 2D transition metal dichalcogenide (TMDC) and Janus TMDCs heterobilayers

Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures

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