Autor(es)

Freire, Rafael L. H. ; de Lima, Felipe Crasto ; Oliveira, Rafael Furlan de ; Capaz, Rodrigo B. ; Fazzio, Adalberto

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry C; v. 126, n. 29, p. 9-pg., 2022-07-15.

Resumo

Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the beneficial effects of functionalization is still missing. Here, by first-principles calculations based on density functional theory we investigate the effects on the electronic properties of interconnected MoS2 model flakes systems upon functionalization with different thiol molecule linkers, namely thiophenol, 1,4-benzene-dithiol, 1,2-ethanedithiol, and 1,3-propanedithiol. The bonding of benzene-and ethane-dithiol bridging the adjacent armchair MoS2 nanoflakes leads to electronic states just above or at the Fermi level, thus forming a molecular channel for electronic transport between flakes. Here, we show that the molecular linker reduces the potential barrier for thermally activated hopping between neighboring flakes, improving the conductivity as verified in experiments. The comprehension of such mechanisms helps in future developments of solution-processed layered materials for use on 2D electronic devices. (AU)

• Processo FAPESP: 20/14067-3 - Nano-Heteroestruturas Bidimensionais: Simulações DFT e Machine Learning de Interfaces Interagentes
• Beneficiário: Rafael Luiz Heleno Freire
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 14/50869-6 - INCT 2014: em Eletrônica Orgânica INEO
• Beneficiário: Roberto Mendonça Faria
• Modalidade de apoio: Auxílio à Pesquisa - Temático