Tuning MoS<sub>2</sub> reactivity toward halogenation

Copetti, Gabriela; Nunes, Eduardo H.M.; Feijó, Tais Orestes; Gerling, Ester Riedner Figini; Pitthan, E.; Soares, Gabriel Vieira; Radtke, C.

doi:10.1039/c9tc03991k

Cited by 7 publications

(7 citation statements)

References 28 publications

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“…Regardless of the model used, the results reveal similar trends, i.e., the adsorption of chlorine or fluorine by both dichalcogenides (MoS 2 and WS 2 ) significantly weakens the interaction energy between the layers (Table and Figure a). Concerning the systems ( 7 ) Mo 4 S 8 –Mo 4 S 8 , ( 8 ) Mo 4 S 8 –Mo 4 S 8 (Cl) 4 , and ( 9 ) Mo 4 S 8 –Mo 4 S 8 (F) 4 , the E int values (Table ) reveal such decrease on the stability, whose values are −210.66, −167.97, and −134.61 kcal·mol –1 , respectively, indicating that the fluorine adsorption still weakens more E int for compounds containing Mo, as we reported previously . It stems mainly from the lower stabilization of electrostatic ( E H F e l s t a t ) and exchange ( E H F e x c h ) interfragment contributions when Cl or F is present.…”

Section: Resultssupporting

confidence: 63%

“…Concerning the systems ( 7 for compounds containing Mo, as we reported previously. 22 more severely, making the interaction between the layers less stable than in molybdenum analogs (Figure 7). These high-level calculations suggest that the halogenation must be much more effective for the ALE mechanism in WS 2 than in MoS 2 .…”

Section: Resultsmentioning

confidence: 99%

“…Atomic layer etching (ALE) with Cl adsorption successfully removed the upper layer of MoS 2 , without damaging the resulting monolayer. , Moreover, similar procedures can be applied to other TMDs in order to obtain precise and clean etching of WS 2 and WSe 2 . Aiming at a better control and understanding of the halogenation of TMDs, a series of experimental and first-principles studies were conducted. − Li et al showed that Cl adsorption on MoS 2 is not energetically favorable. MoS 2 –F is the only stable halide with the bonding state .…”

Section: Introductionmentioning

confidence: 99%

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Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation

et al. 2023

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Density functional theory (DFT)-based numerical calculations have been performed for MoS2 and WS2 to achieve the fully relaxed, fully optimized systems, followed by the adsorption of F and Cl over the pristine MoS2 and WS2 bilayers. In order to check the electronic properties of the resulting systems, density of states (DOS) and band-structure calculations were performed. The resulting pristine and halide structures were then submitted to energy decomposition analysis (EDA) calculations to study the van der Waals interactions between the layers as the halogen adsorption occurs. Among other results, it was found that F weakens the van der Waals interactions more than Cl in MoS2, whereas the opposite happens for WS2. Also, the interactions in these systems are mainly maintained by electrostatic interactions rather than by dispersive van der Waals. Lastly, results show that halogenation weakens the van der Waals interactions more effectively on WS2 systems, suggesting that halogenation could be more effective for atomic layer etching (ALE) in WS2 rather than MoS2.

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Section: Resultssupporting

confidence: 63%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation

et al. 2023

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“…The halogenation of SiO 2 /MoS 2 was described by Radtke et al. employing two different approaches [114] . In the case of fluorination, the MoS 2 samples were exposed to XeF 2 vapors at different time frames.…”

Section: Covalent Functionalization Of Other Supported Two‐dimensiona...mentioning

confidence: 99%

The Covalent Functionalization of Surface‐Supported Graphene: An Update

et al. 2022

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In the last decade, the use of graphene supported on solid surfaces has broadened its scope and applications, and graphene has acquire a promising role as a major component of high-performance electronic devices. In this context, the chemical modification of graphene has become essential. In particular, covalent modification offers key benefits, including controllability, stability, and the facility to be integrated into manufacturing operations. In this Review, we critically comment on the latest advances in the covalent modification of supported graphene on substrates. We analyze the different chemical modifications with special attention to radical reactions. In this context, we review the latest achievements in reactivity control, tailoring electronic properties, and introducing active functionalities. Finally, we extended our analysis to other emerging 2D materials supported on surfaces, such as transition metal dichalcogenides, transition metal oxides, and elemental analogs of graphene.

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“…The halogenation of SiO 2 /MoS 2 was described by Radtke et al employing two different approaches. [114] In the case of fluorination, the MoS 2 samples were exposed to XeF 2 vapors at different time frames. On the other side, chlorination was achieved by a photochemical methodology, in which samples…”

Section: Passivation Of Vacancies With Single Atomsmentioning

confidence: 99%

The Covalent Functionalization of Surface‐Supported Graphene: An Update

et al. 2022

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In the last decade, the use of graphene supported on solid surfaces has broadened its scope and applications, and graphene has acquire a promising role as a major component of high‐performance electronic devices. In this context, the chemical modification of graphene has become essential. In particular, covalent modification offers key benefits, including controllability, stability, and the facility to be integrated into manufacturing operations. In this Review, we critically comment on the latest advances in the covalent modification of supported graphene on substrates. We analyze the different chemical modifications with special attention to radical reactions. In this context, we review the latest achievements in reactivity control, tailoring electronic properties, and introducing active functionalities. Finally, we extended our analysis to other emerging 2D materials supported on surfaces, such as transition metal dichalcogenides, transition metal oxides, and elemental analogs of graphene.

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Tuning MoS₂ reactivity toward halogenation

Abstract: MoS2 is a material with great potentialities in electronic applications. Tuning its properties by halogenation is a possible route to expand its applicability.

Cited by 7 publications

References 28 publications

Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation

Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation

The Covalent Functionalization of Surface‐Supported Graphene: An Update

The Covalent Functionalization of Surface‐Supported Graphene: An Update

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Tuning MoS2 reactivity toward halogenation

Abstract: MoS2 is a material with great potentialities in electronic applications. Tuning its properties by halogenation is a possible route to expand its applicability.

Cited by 7 publications

References 28 publications

Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation

Interaction Modification of Transition Metal Dichalcogenide Layers by Halogenation

The Covalent Functionalization of Surface‐Supported Graphene: An Update

The Covalent Functionalization of Surface‐Supported Graphene: An Update

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Product

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Tuning MoS₂ reactivity toward halogenation