Modeling Batteries and Photovoltaics

The ADF 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


Advanced tutorial: calculating battery discharge profiles with ReaxFF + GCMC

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)

Photovoltaics: excited states, charge generation