Batteries and photovoltaics

The ADF Modeling Suite has useful capabilities 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.

Discharge in LiS battery

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
  • Transfer integrals (for transport properties)
  • Easy visualization and analysis in integrated GUI
Try ADF yourself!

Reactive molecular dynamics simluations of the solid-electrolyte interface in lithium ion batteries with eReaxFF: reductive decomposition of ethylene carbonate by lithium. Based on M. M. Islam and A. C. T. van Duin, J. Phys. Chem. C 120, 27128 (2016)