Learn More
The influence of thermal fluctuations on the dynamics of interfacial electron transfer in sensitized TiO2-anatase semiconductors is investigated by combining ab initio DFT molecular dynamics simulations and quantum dynamics propagation of transient electronic excitations. It is shown that thermal nuclear fluctuations speed up the underlying interfacial(More)
Functionalization of semiconductor nanocrystals can be achieved by anchoring organic ligands to the surface dangling bonds. The resulting surface complexes often introduce electronic states in the semiconductor band gap. These interband states sensitize the host material for photoabsorption at frequencies characteristic of the molecular adsorbates, leading(More)
The feasibility of creating and manipulating coherent quantum states on surfaces of functionalized semiconductor nanostructures is computationally investigated. Quantum dynamics simulations of electron-hole transfer between catechol molecules adsorbed on TiO 2-anatase nanostructures under cryogenic and vacuum conditions indicate that laser induced coherent(More)
  • 1