First-Principles Investigations of Two-Sided Functionalised MoS2 Monolayer

被引：1

作者：

Ray, Sreejita ^{[1
]}

Paulus, Beate ^{[1
]}

机构：

[1] Free Univ Berlin, Inst Chem & Biochem, Arnimallee 22, D-14195 Berlin, Germany

来源：

NANOMATERIALS | 2025年 / 15卷 / 03期

关键词：

transition metal dichalcogenides; molecular functionalisation; alkali metal; F(4)TCNQ; donor-acceptor pairs; first-principles calculations; TRANSITION-METAL DICHALCOGENIDES; INTERCALATION COMPOUNDS; 2-DIMENSIONAL MATERIALS; ALKALI METAL; GRAPHENE; ADSORPTION; ENERGY;

D O I：

10.3390/nano15030193

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this computational study, we investigate two-sided functionalised MoS2 with alkali metal atoms as donors and the organic acceptor molecule F(4)TCNQ as an acceptor. Characterisation of functionalised MoS2 involves first-principles calculations within the density functional theory (DFT) framework with a PBE+D3 scheme to investigate the electronic structure and quantify the charge transfer in the two-sided functionalised system in comparison to the one-sided functionalised counterpart. Within the two-sided functionalised systems, there is an increase in the overall charge on MoS2 as a result of stronger electron transfer from the donor to the monolayer, additionally controlled by the ability of the acceptor to receive electrons.

引用

页数：14

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