First-Principles Investigations of Two-Sided Functionalised MoS<sub>2</sub> Monolayer

First-Principles Investigations of Two-Sided Functionalised MoS<sub>2</sub> Monolayer

In this computational study, we investigate two-sided functionalised MoS<sub>2</sub> with alkali metal atoms as donors and the organic acceptor molecule F<sub>4</sub>TCNQ as an acceptor. Characterisation of functionalised MoS<sub>2</sub> involves first-principles...

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Bibliographic Details
Main Authors: Sreejita Ray, Beate Paulus
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Nanomaterials
Subjects:
transition metal dichalcogenides
molecular functionalisation
alkali metal
F<sub>4</sub>TCNQ
donor-acceptor pairs
first-principles calculations
Online Access:https://www.mdpi.com/2079-4991/15/3/193
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