Materials for Sustainable Energy Solutions

The consumption of fossil fuels causes pollution and emission of carbon dioxide (CO2), which has been linked to a threatening change in the global climate. Our current dependence on fossil fuels as the primary energy resource and carrier must eventually be superseded by a new energy-matrix that is secure, renewable and environmentally friendly. With the aim of contributing to find technical solutions for this problem, our division develops a number of projects on first-principles studies of materials properties for applications on the future clean-energy conversion and storage technologies.

On-surface Magnetochemistry and Spintronics

Spin-bearing metalorganic molecules provide a unique platform for exploiting spin properties, leading to molecular spintronics and on-surface magnetochemistry, an emergent area in which reversible switching of the molecule’s spin is utilized.

To prepare the way for spin-switchable single-molecule electronic devices, we perform fundamental investigations of the complex interplay of chemical and magnetic interactions in metalorganic systems, using density-functional-theory-based methodologies. 

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Functional Magnetic Materials

Magnetic materials are an essential part of our everyday life. Data storage, communication, and especially green energy production and electrical engines rely on magnetic materials based on high performance magnets which often contain critical components. Huge efforts are made to find suitable non-hazardous replacements.  A new emerging field for magnetic materials is magnetic refrigeration. This can be an efficient way to cool environments, both homes as well as fridges and freezers in future.

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Novel 2D-materials

2D materials are regarded as important ingredients for future technology and are under consideration for various applications, focused on electronics, optoelectronics, photovoltaics, energy storage, sensors, biological engineering, medicine and hard materials. Our primary goals are focused on discovering novel 2D materials, as well as studying how defects affect the electronic structure and optical properties (e.g., characterized by excitons) of known 2D materials.

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Materials for Nuclear Energy Applications

Nuclear energy continues to be an important energy source. It is responsible for 27% of the European Union’s (EU) electricity and it is expected that the demand for nuclear power will remain constant in the coming decades. To improve the safety and energy efficiency of nuclear energy, we perform computational materials research on innovative reactor technologies, new nuclear fuel materials, as well as on long-term environmental-safe storage of radioactive nuclear waste.

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Hybrid Perovskites Solar Cells

The Organic-Inorganic hybrid perovskites have opened new avenues to develop low cost and high efficiency photovoltaic devices. Perovskites with general formula MAX3 (M=Organic part; A=Pb, Sn; X= Halogens) have attracted significant attention as efficient light harvesters. In particular, CH3NH3PbI3 has been intensely studied over past couple years for solar cell applications. Solar cells based on the hybrid perovskites have shown efficiencies more than 20%, claiming these materials as potential candidates for next generation solar devices. Lead based perovskite solar cells are relatively new devices and modeling of these materials is focused on understanding the materials properties. 

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Materials for Nuclear Energy Applications II

Nuclear energy continues to be an important energy source. It is responsible for 27% of the European Union’s (EU) electricity and it is expected that the demand for nuclear power will remain constant in the coming decades. To improve the safety and energy efficiency of nuclear power plants, scientific research on innovative reactor technologies and new nuclear fuel materials is required. In addition, concrete solutions are needed for the long-term environmental safe storage of the radioactive nuclear waste.

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Novel 2D materials II

2D materials are important ingredients for future technology. Our primary goals are in discovering new 2D materials and studying how defects affect their electronic structure and optical properties (e.g., characterized by excitons) as used for defect-assisted gas sensing, chemical functionalization, switching of magnetization, etc. 

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Solar fuel production (Photoelectrocatalysis)

A promising sustainable solution for solar energy harvesting and utilization is artificial photosynthesis: the sunlight is used to split the water molecules and subsequently either reduce the CO2 producing methane and methanol, or evolve H2 molecules. We computationally design photoelectrocatalysts suitable for such application. Specifically, we study two main properties: the catalytic activity; and the materials ability to harvest light and create carriers that will be further used to activate the chemical reactions. Following similar approaches as for solar cell materials, we investigate the optical properties and band alignments. The primary difference here is that we align the band edge potentials with free energies of relevant reactions to estimate whether or not the excited carriers display the proper potentials to facilitate the reaction (promote charge transfer) from the thermodynamics viewpoint.

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