Defence of doctoral thesis in the field of applied physics, Rina Ibragimova

Title of the doctoral thesis is "On the surface: Effects of functionalization and defects in two-dimensional MXenes"

Modern nanotechnology successfully makes its way to our everyday life applications. Nanomaterials such as two-dimensional compounds, which consist of just a few atomic layers, can be used for electronic devices with more capacity, provide less consumption of rare materials and even open completely new areas for electronic applications. A family of 2D materials called MXenes is one of the most promising materials for modern electronics technology due to their extraordinary properties. 2D MXenes are composed of transition metals denoted as M and carbon or nitrogen denoted as X. MXenes have been utilized for various applications in energy storage and conversion, electronics, biomedicine, sensors, and catalysis. They can be sprayed, injected, coated to any surface, and used on their own or together with other materials. However, to use these materials in mass production, we first need to gain a better understanding of their structure and how to tailor their properties. Modeling the structure and properties using state-of-the-art computational physics methods comes to help with that. In my dissertation, a combination of cluster expansion, Monte Carlo, and density functional theory methods were applied successfully to simulate the surface structure of 2D MXenes and their composition depending on the experimental conditions.

Using the aforementioned methods, I found realistic distributions of atoms on the surface of several MXenes. These distributions can be tuned to some extent via a change of the parameters in experiments. I include these parameters in my models and show possible structures that can be obtained. These findings provide a fundamental understanding of the feasibility and restraints of the structure and thus properties. Furthermore, these results can be used for guiding experiments to obtain the desired structure for a certain application.

Opponent is Assistant Professor Mohammad Khazaei, University of Tehran, Iran

Custos is Professor Patrick Rinke, Aalto University School of Science, Department of Applied Physics

Contact details of the doctoral candidate: [email protected], +358 504767004

The public defence will be organised via Zoom. Link to the event

The dissertation is publicly displayed 10 days before the defence in the publication archive Aaltodoc of Aalto University

Electronic thesis

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