| Full text | |
| Author(s): |
Freire, Rafael L. H.
;
de Lima, Felipe Crasto
;
Oliveira, Rafael Furlan de
;
Capaz, Rodrigo B.
;
Fazzio, Adalberto
Total Authors: 5
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry C; v. 126, n. 29, p. 9-pg., 2022-07-15. |
| Abstract | |
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) | |
| FAPESP's process: | 20/14067-3 - Two-Dimensional Nano-Heteroestructures: DFT Simulations and Machine Learning of Interacting Interfaces |
| Grantee: | Rafael Luiz Heleno Freire |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 14/50869-6 - INCT 2014: on Organic Electronics |
| Grantee: | Roberto Mendonça Faria |
| Support Opportunities: | Research Projects - Thematic Grants |