Modeling Batteries and Photovoltaics

The Amsterdam Modeling Suite is a powerful computational chemistry tool to study batteries and photovoltaic materials such as dye-sensitized solar cells. The many analysis tools to study charge (transfer), orbital levels, band structure and spectroscopic properties give detailed insight in molecular and material properties to guide innovation.

Recently, ReaxFF has been used study discharge processes including charge carrier diffusion as well as unwanted side reactions in the electrolyte. The newly developed eReaxFF, can treat electrons and holes explicitly to study complex processes in batteries at the atomistic level.

Key features and benefits:

  • Reactions, diffusion and charge transport with ReaxFF, including eReaxFF
  • ACKS2: charge equilibration with improved long-range behavior.
  • Partial, local, full densities of states (DOS)
  • Accurate relativistic treatments for heavy elements
  • Advanced excited state properties (e.g. exciton coupling) for photovoltaics
  • Many charge density and bond order analysis: Mulliken, Voronoi, Hirshfeld, CM5, various bond orders, NBO, QT-AIM, MDC
  • Charge transport: transfer integrals and NEGF
  • Easy visualization and analysis in integrated GUI

Try the Amsterdam Modeling Suite

Tutorial: Simulating discharge voltage profiles with ReaxFF

The discharge process of a LiS battery can be simulated using ReaxFF in a Grand Canonical Monte Carlo scheme. Volume changes upon lithiation are accounted for by using an NSPT-μLischeme. The discharge voltage can be calculated from the total energies of the lithiated compounds.

Tutorial: Battery discharge profiles

Tutorial: Li-Ion Diffusion Coefficients in cathode materials

Li-Ion diffusion coefficients in (dense) cathode materials can be simulated both directly from a trajectory and by means of extrapolation from high temperatures.

Tutorial: Li-Ion diffusion coefficients

Photovoltaics: excited states, charge generation

Download slides on modeling OLED, photovoltaics & battery materials