Diese Arbeit trägt zum theoretischen Verständnis von Solarzellenmaterialien bei, die über dotiertes Silizium hinausgehen. Insbesondere werden Perowskite und III-V-Tandemsolarzellenmaterialien behandelt, wobei die Arbeit wie folgt gegliedert ist. Im ersten Teil nutzen wir die Dichtefunktionaltheorie um…
Multiabsorber structures for photoelectrochemical devices based on III–V semiconductor compounds enable direct solar-to-fuel conversion with the highest efficiencies to date as their tunable band gaps allow optimal exploitation of the solar spectrum. In monolithic tandem record devices, GaInP is frequently…
We present a calibration scheme to determine the conversion factors from a coarse-grained stochastic approximation Monte Carlo approach using the PRIME20 peptide interaction model to atomistic force-field interaction energies at full explicit aqueous solvation. The conversion from coarse-grained to atomistic…
Artificial leaves could be the breakthrough technology to overcome the limitations of storage and mobility through the synthesis of chemical fuels from sunlight, which will be an essential component of a sustainable future energy system. However, the realization of efficient solar-driven artificial leaf…
Proteins and peptides exhibit an immense variety of structures, which are generally classified according to simple structural motifs (mainly α helices and β sheets). Considerable efforts have been invested in understanding the relationship between chemical structure (primary structure) of peptides and…