| Understanding the impact of structural features on the electronic structure of Prussian Blue Analogues for battery applications
E. Macke, L. Colombi Ciacchi (HMI)
I. Timrov (THEOS / EPFL Lausanne)
F. La Mantia (Energy storage and conversion systems group)
Prussian Blue Analogues (PBAs) have been introduced as inexpensive and durable electrodes for the construction of rechargeable batteries with non-hazardous aqueous electrolytes.
A theoretical understanding of the electronic properties of these materials is desired; however, their complex chemistry represents a major obstacle to popular computational techniques like DFT. In this project, we make use of novel computational methods
such as the self-consistent computation of onsite and intersite Hubbard parameters to enable reliable predictions of relevant properties including redox potentials and cation diffusion rates from first princples.
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| 2D-materials-based sensing in liquid solvents
S. Potthoff (now University of Muenster), M. Bahmani, M. Delle Piane (now Politecnico di Torino), L. Colombi Ciacchi, E. Macke (BCCMS)
The develepment of graphene based field effect transistors (GFETs) for biological sensing applications has gained significant traction. In this project we plan to tackle theoretically the adhesion
and transport properties of such materials in a liquid environment and in the presence of (bio-)molecules. Therefore, we are applying novel, chemically accurate classical force fields that describe the
interaction of the materials with liquid environments and dissolved molecules, and employ non-equilibrium Green’s function (NEGF) methods to investigate the electron/hole transport in these complex systems at the quantum-mechanical level.
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