Atomistic Modeling of Materials and Processes in Post-Silicon Solar Cells

Dear Colleagues,

Post-silicon solar cells, including dye-sensitized and quantum dot, all-organic, perovskite, or novel types of all solid state semiconductor-based cells are actively developed to avoid the use of high purity crystalline materials, to achieve cell flexibility and cost reduction, and to address the issue of solar electricity production in low-insolation environments, among others. The development and eventual commercialization of these types of cells still require a great deal of upstream research effort to design effective functional materials for these cells. Computations help understand the performance of and rationally design better materials and their interfaces.
The Special Issue invites papers that deal with atomistic-scale modeling (including ab initio or force field based modeling) of materials and processes in solar cells. The topics of interest include:

- computational modeling and design of organic donor and acceptor materials

- modeling of interfaces relevant for organic and dye-sensitized cells (e.g., dye-semiconductor, electrolyte-semiconductor, etc.)

- modeling of perovskite materials

- ab initio modeling of inorganic semiconductors relevant for solar cells

- modeling of (de-)excitation and charge separation and transport

Dr. Sergei Manzhos
Guest Editor

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