Blanc SIMI 4 - Blanc - SIMI 4 - Physique des milieux condensés et dilués

Photovoltaics with Ab Initio Novel Electronic-Structure Simulations – PANELS

Submission summary

The PANELS initiative gathers three groups expert in methodology developments around many-body perturbation theory and a novel orbital-dependent density functional formalism, in order to study the electronic, optical and transport properties of second/third generation photovoltaic devices. In particular, the band offsets and charge transfer excitation spectrum of organic or hybrid organic/inorganic donor/acceptor interfaces embedded in their environment, the mechanisms controlling the mobility and dissociation of photo-excited electron-hole pairs, the properties of the localized/extended defects in quaternary thin films, and the exploration of novel donor/acceptor molecules or semiconducting quaternary clusters, are the primary systems and properties that we aim to study in order to understand the factors that control the quantum efficiency in solar cells. The PANELS initiative builds on recent developments of the partners and aims at extending them to allow the study of more realistic systems. From “embedded” many-body perturbation GW and Bethe-Salpeter approaches for large non-periodic systems, to a novel “Koopmans-compliant” density functional approach, the project relies on ambitious methodology implementations to address the challenges associated with the size, non-periodic or disordered nature of the complex systems defining the so-called second/third generation photovoltaic cells. Extending in particular the recent development by one of the partners of a real-space localized-basis implementation of the GW and Bethe-Salpeter (BSE) formalisms, we aim at exploring the merits of discrete or continuous dynamically polarisable effective media consistent with the language and framework of many-body-perturbation theory. In parallel, similar efforts will be developed to generalize to extended systems and implement embedding polarization techniques in the recently formulated Koopmans-compliant orbital-dependent density functional formalism that has shown very promising results for the electronic properties of finite size systems. We believe that such developments are necessary to study with enough accuracy the electronic and optical (excitonic) properties of realistic photovoltaic second/third generation solar cells, such as 3D donor/acceptor organic interfaces, dye-sensitized semiconducting surfaces in an electron-donating environment, or quaternary thin films, wires and clusters.

Project coordination

Xavier BLASE (Institut Néel, CNRS.UJF) – xavier.blase@grenoble.cnrs.fr

The author of this summary is the project coordinator, who is responsible for the content of this summary. The ANR declines any responsibility as for its contents.

Partner

NEEL Institut Néel, CNRS.UJF
CERMICS CERMICS, ENPC
LPMCN LPMCN, CNRS/Université "Claude Bernaard" Lyon 1

Help of the ANR 336,134 euros
Beginning and duration of the scientific project: - 36 Months

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