Doctoral Themes - Proposals

Tuning the ion/molecule selectivity of carved nanopores in 2D Heterostructures by computational simulations (2DPORE)

Supervisors

Bruno Faria, bruno.s.faria@tecnico.ulisboa.pt

José Nuno Canongia Lopes, jnlopes@tecnico.ulisboa.pt

Registration Institution

Instituto Superior Técnico (Universidade de Lisboa)

Project description

Van der Waals heterostructures are formed by combining different layers of 2D materials such as graphene, MoS2, Silicene, Phosphorene, Boron Nitride and Mxenes, among many others. These heterostructures are held together by interfacial non-bonded interactions and their unique properties can be tuned by combining the particular properties of the original 2D materials. For example, the high conductivity in graphene in combination with the semiconducting MoS2 can be used to fabricate flexible and transparent memory devices. Heterostructures can also be used for separating molecules in liquid or gas mixtures by carving nanopores in their structures. The nanopores can be made highly selective towards target molecules or ions, not only due to the partial charges of the different edge atoms in the 2D layers but also by introducing functional groups in the nanopore’s rim. This objective of this research plan is to obtain highly selective 2D heterostructure membranes by modeling the introduction of small diameter functionalized nanopores in the layered material using computational simulations methods.

Keywords

Computational Simulations; van der Waals heterostructures; nanopores; ion sieving; graphene

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