We have been given access to the High-performance computing allocation.
NOTUR project: “Atomistic modeling of oxides for solar-energy applications”
HPC allocation for the team. Today, 8 million core-hours/year on Abel (USIT, Norway).
Our research team searches for the optimized materials for solar-energy technologies, like next generation solar cells, solar-fuel conversion, light-emitting diodes. Our research also covers energy related research on CO2 storage, power battery, and smart windows. We model, calculate, and analyze materials and material structures in order to understand fundamental material physics, support experimentalists in their work, but also to explore new types of material structures. By modeling the material on atomistic and nanoscale, we study the electronic and optical properties, the stability of the materials, impact of defects or alloying, interfaces between materials. With this knowledge we can tailor make materials for an optimized performance of devices.
This HPC allocation is supported through the Norwegian Metacenter for Computational Science (NOTUR), proj NN9180K, 2011-.
SNIC project: “Atomistic modeling of unconventional alloys for solar-energy applications”
HPC allocation. Today, 2,5 million core-hours/year on Beskow (PDC, Sweden) and 1 million core-hours/year on Triolith (NSC, Sweden).
This HPC allocations is supported through the Swedish National Infrastructure for Computing (SNIC), proj SNIC 2016/1-332, 2004-.
PRACE project: “Emerging solar cell materials”
HPC allocation for 4 partners, 16 million core-hours on MareNostrum (BSC, Spain).
In this project, we focus on the further understanding and development of thin film solar cell materials. Since the research groups together involves relatively many researchers, we define and form a project with two connected work packages: WP1 Explore various high-absorbing Cu-based chalcogenides in order to search for alternative environmentally friendly compounds, with potentially advantageous materials properties. WP2 Explore the properties of organic/inorganic hybrid systems and understand the potential of hybrid materials in solar cell application. The first principles studies of such materials require the calculations for systems containing more than 100 atoms as well as the modelling of complex structures (defect complexes, amorphous solids, etc.). Moreover, since traditional density functional theory (DFT) calculations cannot describe band structures of the materials accurately, we will use hybrid functional and GW calculations. In this project, the combinations of different first principles methods as well as our coding and method development experience will allow us to perform a detailed study of emerging solar cell materials.
This HPC allocation is supported by the Partnership for Advanced Computing in Europe (PRACE),proj no. 2016143258, 2016-2017.
DECI project: “Fundamental optoelectronic properties of ZnO-X alloy”
HPC allocation, 3,3 million core-hours on Archer (EPCC, UK).
In the project we will further explore the rather unconventional type of ZnO-based materials, that is (ZnO)1-yXy where X is an isovalent alloy compound, for instance X = SiC. By substituting both the cations and anions in ZnO (e.g. SiZn and CO) one can significantly alter and control the material properties, while ensuring relatively small disturbance on the crystalline structure since the binary constituents are isovalent with matching bond lengths.
This HPC allocation is supported by the Distributed European Computing Initiative (DECI), 2016-2017.