Ab initio investigations of optical and dynamical properties of semiconductor nanocrystals – running

Semiconductor nanocrystals are potential candidates for realization of biological imaging, spintronics and third generation photovoltaics. Quantum confinement induced optical gap tuning and controlling properties through managing surface structures are examples of the several advantages of nanocrystals. Though present experimental techniques allow the introduction of dopants and to carefully control the surface of nanocrystals, the connection between cause and effect
is usually hard to undertand, thus several questions are still open. It is yet to be determined which nanocrystals are best suitable for specific applications, as all of them have their own requirements. For example, biological imaging requires markers that emit light in the infrared range and at the same time are very small. Long living and controllable high spin electron states have to be found for candidates in spintronics.
Third generation photovoltaics with higher than current quantum efficiencies build upon the idea that nanocrystals may absorb light in a controllable manner and could have high impact ionization rates. Further aspects involve the detailed knowledge of
the environment of nanocrystals in actual devices. Atomistic simulation is needed to understand and predict the working principles
of nanocrystals. We will use density functional theory and beyond methods to carry out simulations. In particular, we plan to use freely available packages such as Quantum Espresso and integrate our own developments as well.
The project will be carried by students with the supervision of Adam Gali, hopefully leading to successful Master and PhD theses.

Project owner:
Dr. Gali Ádám (Fizika Intézet)
Web address:
Fizika Intézet (TTK-PHY)

EU FP7 DIAMANT (Grant. No. 270197)
Solar DMR - NSF CHE-0802907)