7.02 Multiscale simulation


We propose a novel multiscale simulation of photocatalytic/photo-electrochemical water splitting at semiconducting surfaces that are nanopatterned with mono-disperse metal clusters of up to a few ten atoms. Relying on a method that combines density-functional theory approaches and Monte Carlo simulation, the main objective is to arrive at an atomic-scale characterization of the electronic and geometric structure of the tailored system, to single out the effect of the liquid environment, and to develop a fundamental understanding of the energy and charge transfer processes at the semiconductor-cluster-electrolyte/adsorbate interfaces. Understanding the fundamental microscopic processes which ultimately control water splitting is a crucial step towards a full exploitation of such mechanism in the search for clean and renewable energy sources.


Melzer, K., Brandlein, M., Popescu, B., Popescu D., Lugli P., Scarpa, G.: "Characterization and simulation of electrolyte-gated organic field-effect transistors." Faraday Discuss., 2014,174, 399-411, 2014, 399 - 411. 2014.

Popescu, D., et al.: "Feasibility Study of SrRuO3/SrTiO3/SrRuO3 Thin Film Capacitors in DRAM Applications" IEEE TRANSACTIONS ON ELECTRON DEVICES, VOL. 61, NO. 6, June 2014.

Popescu, B., Popescu, D., Lugli, P.: "Modeling and High Frequency Simulation of InAs Nanowires", Nanotechnology, IEEE Transactions on 13, 850-856. 2014.

Albes, T., Popescu, B., Popescu, D., Loch, M., Arca F., Lugli, P.:"Kinetic monte carlo modeling of low-bandgap polymer solar cells", 2014 IEEE 40th Photovoltaic Specialists Conference, Colorado. 2014.

Albes, T., Popescu, B., Popescu, D., Arca F., Lugli, P.: "Optimization of Organic Solar Cells by Kinetic Monte Carlo Simulations" at the 14th IEEE International Conference on Nanotechnology, Colorado. 2014.

Popescu, D., et al.: "Effect of Morphology on the Performance of Organic Solar Cells" 13th IEEE International Conference on Nanotechnology, 2013.

Popescu, B., Popescu, D., et al.: "Modeling and Simulation of Organic Photodetectors for Low Light Intensity Applications" Electron Devices, IEEE Transactions on, vol. 60, no. 6, pp. 1975-1981. 2013.

Popescu, B., Popescu, D., Saraniti, M., Lugli, P.: "Full band 3D Montecarlo Simulation of an InAs Nanowires and High Frequency Analysis." Advances in Semiconductor Nanowire-based Photonics. 2013.

Jegert, G., Popescu, D.. et al.: "Role of defect relaxation for trap-assisted tunneling in high-kappa thin films: A first-principles kinetic Monte Carlo study" Physical Review.B 85, 045303. 2012.

Roselli, L., Alimenti, F., Virili, M., Lolli, F., Popescu, B., Popescu, D., et al.: "Feasibility study of a fully organic frequency doubler for harmonic RFID applications" IEEE 12th Topical Meeting on (SiRF), 203 -206. 2012.

Popescu, D. et al.: "A Magnetic Manipulation System Using an Active Filter for Electronic Detection of Target Cells" Biomedical Circuits and Systems, IEEE Transactions on Volume: 6 , Issue: 4, Page(s): 319-325. 2012.


Project team leader

PD Dr. Harald Oberhofer
TUM Department of Chemistry


Dr. rer. nat. Daniel Berger
Chair of Nanoelectronics


Dr.- Ing. Dan Horia Popescu
Chair of Nanoelectronics

Principal investigator

Professor Paolo Lugli
Chair of Nanoelectronics

Principal investigator

Professor Karsten Reuter
Chair of Theoretical Chemistry