Optical Absorption of Armchair MoS<sub>2</sub> Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension

Kim, Jongmin; Yun, Won Seok; Lee, J. D.

doi:10.1021/acs.jpcc.5b02232

Cited by 21 publications

(14 citation statements)

References 46 publications

(73 reference statements)

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“…Moreover, DFT accounts for electron-electron interactions due to the non-homogeneous charge distribution at the vicinity of the nanoribbon edges. Nonetheless, the band structures we obtain show good qualitative and quantitative agreement with results from the DFT liter- ature [13,[16][17][18][20][21][22][23][24][25][26][27]. The comparison with the band structure presented in Ref.…”

Section: Band Structure Of Pristine Nanoribbonssupporting

confidence: 85%

“…While great progress has been made on the experimental side, the theoretical understanding of the properties of these systems is still very limited. The theoretical literature consists mainly of density functional theory (DFT) studies [13,[16][17][18][19][20][21][22][23][24][25][26][27]] that address only the electronic structure of pristine and narrow TMD nanoribbons.…”

Section: Introductionmentioning

confidence: 99%

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Electronic transport in disordered MoS2 nanoribbons

et al. 2017

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We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band gap. We study the electronic properties of pristine zigzag and armchair nanoribbons, paying particular attention to the edges states that appear within the MoS2 bulk gap. By analyzing both their orbital composition and their local density of states, we find that in zigzag-terminated nanoribbons these states can be localized at a single edge for certain energies independent of the nanoribbon width. We also study the effects of disorder in these systems using the recursive Green's function technique. We show that for the zigzag nanoribbons, the conductance due to the edge states is strongly suppressed by short-range disorder such as vacancies. In contrast, the local density of states still shows edge localization. We also show that long-range disorder has a small effect on the transport properties of nanoribbons within the bulk gap energy window.

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Section: Band Structure Of Pristine Nanoribbonssupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Electronic transport in disordered MoS2 nanoribbons

et al. 2017

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“…It is found that the nature and the position of Dirac cone in graphene, the indirect‐to‐direct bandgap transition, and the spin–orbit coupling of transition metal dichalcogenides (TMDs) are tunable by controlling the morphology. Through this, structure and morphology control of TMDs can have high impact on their electronic, optical, and photo‐/electrocatalytic properties . Hence, methods for the controlled growth of complex TMD structures are in high demand …”

Section: Comparison Of Tafel Slopes Of Triangles and Dendritesmentioning

confidence: 99%

On the Synthesis of Morphology‐Controlled Transition Metal Dichalcogenides via Chemical Vapor Deposition for Electrochemical Hydrogen Generation

Sharma

Sahoo

Rastogi

et al. 2019

Physica Rapid Research Ltrs

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Shape‐engineered atomically thin transition metal dichalcogenide (TMD) crystals are highly intriguing systems with regard to both fundamental and applied science. Herein, a chemical vapor deposition‐assisted generalized synthesis strategy for the triangular‐ and dendritic‐shaped TMDs and their ternary alloys is proposed, and the TMD structures' potential for electrocatalytic hydrogen evolution reaction (HER) applications is demonstrated. The alloy formation is confirmed via micro‐Raman and photoluminescence studies and further verified using transmission electron microscopy and X‐ray photoelectron spectroscopy. The HER activities of MoS2 and MoSe2 triangles are compared with those of their dendritic structures, and an enormous improvement in terms of overpotential and current density is observed for the dendritic structures. A further enhancement of the HER activity is observed in MoS2(1−x)Se2x triangular and dendritic structures, with dendritic MoS2(1−x)Se2x providing the best activity. The demonstrated nonequilibrium growth technique opens new avenues for the synthesis of morphology‐controlled, large area, complex, and atomically thin TMD structures, which can have unprecedented properties, such as the enormous catalytic activity, tunable luminescence, etc., as presented in this article.

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“…45 It has been demonstrated that in nanoribbons, not including correlation effects causes severe errors as compared to their bulk counterpart, because in low-dimensional systems these effects are enhanced [46][47][48][49][50][51][52] .…”

Section: Introductionmentioning

confidence: 99%

“…It is well known that the DFT-based approaches underestimate the band gap in semiconductors, because they do not include electron correlation effects. 45 It has been demonstrated that in nanoribbons, not including correlation effects causes severe errors as compared to their bulk counterpart, because in low-dimensional systems these effects are enhanced [46][47][48][49][50][51][52] .…”

Section: Introductionmentioning

confidence: 99%

From Half-Metal to Semiconductor: Electron-Correlation Effects in Zigzag SiC Nanoribbons From First Principles

et al. 2017

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We performed electronic structure calculations based on the first-principles manybody theory approach in order to study quasiparticle band gaps, and optical absorption spectra of hydrogen-passivated zigzag SiC nanoribbons. Self-energy corrections are included using the GW approximation, and excitonic effects are included using the Bethe-Salpeter equation. We have systematically studied nanoribbons that have widths between 0.6 nm and 2.2 nm. Quasiparticle corrections widened the Kohn-Sham band gaps because of enhanced interaction effects, caused by reduced dimensionality. Zigzag SiC nanoribbons with widths larger than 1 nm, exhibit halfmetallicity at the mean-field level. The self-energy corrections increased band gaps substantially, thereby transforming the half-metallic zigzag SiC nanoribbons, to narrow gap spin-polarized semiconductors. Optical absorption spectra of these nanoribbons get dramatically modified upon inclusion of electron-hole interactions, and the narrowest ribbon exhibits strongly bound excitons, with binding energy of 2.1 eV.Thus, the narrowest zigzag SiC nanoribbon has the potential to be used in optoelectronic devices operating in the IR region of the spectrum, while the broader ones, exhibiting spin polarization, can be utilized in spintronic applications.arXiv:1701.05971v2 [cond-mat.mes-hall]

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Optical Absorption of Armchair MoS₂ Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension

Cited by 21 publications

References 46 publications

Electronic transport in disordered MoS2 nanoribbons

Electronic transport in disordered MoS2 nanoribbons

On the Synthesis of Morphology‐Controlled Transition Metal Dichalcogenides via Chemical Vapor Deposition for Electrochemical Hydrogen Generation

From Half-Metal to Semiconductor: Electron-Correlation Effects in Zigzag SiC Nanoribbons From First Principles

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Optical Absorption of Armchair MoS2 Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension

Cited by 21 publications

References 46 publications

Electronic transport in disordered MoS2 nanoribbons

Electronic transport in disordered MoS2 nanoribbons

On the Synthesis of Morphology‐Controlled Transition Metal Dichalcogenides via Chemical Vapor Deposition for Electrochemical Hydrogen Generation

From Half-Metal to Semiconductor: Electron-Correlation Effects in Zigzag SiC Nanoribbons From First Principles

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Optical Absorption of Armchair MoS₂ Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension