Theory and Simulation of Nanoscale Phenomena

Call | CINT (Los Alamos National Laboratory)

Coordinator | Sergei Tretiak (CINT, LANL)

French partners | Claudine Katan (ISCR Rennes CNRS)

Starting date & duration | Annually renewed since 2014

Abstract | This project aims to understand the physical properties of 3D but also 2Dhybrid organic/inorganic as well as all inorganic halide perovskites based on complementary theoretical as well as experimental skills available in our home institutions and at CINT/LANL. In fact, lead-based perovskites have been shown to represent a low cost, yet efficient alternative to high-cost/high-performance III-V technologies for solar cells with currently certified record efficiencies exceeding those of multicrystalline Si cells. Obviously, the design of novel and/or efficient devices requires (i) a realistic modeling of underlying material’s properties, including chemical composition, mechanical, electrical and optical features and (ii) their understanding under working conditions. Thus, this project addresses fundamental issues related to perovskite materials, problems related to perovskite based solar cells under working conditions, new architectures such as tandem cells as well as the tuning of the electronic properties at the nano-scale by material engineering to offer new possibilities for device applications including light emitters, lasers, field-effect transistors and radiation detectors.

Theory and Simulation of Nanoscale Phenomena

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