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Complex Exciton Dynamics in Materials: a First-Principles Computational Approach

Objective

Understanding the energetics and dynamics of excited states formed by light-matter interactions is essential for applications across optoelectronics and photophysics. In systems of reduced dimensionality, strongly-bound excitons serve as the main energy carriers, with long diffusion and relaxation lifetimes. As exciton dynamics are coupled to optical selection rules that stem from the atomic structure, enhanced exciton transport efficiency can be achieved through local structural modifications, such as atomic impurities and interface design, as well as crystal fluctuations. Yet current theories lack a predictive description of the underlying interactions due to such structural modifications, highlighting the need for new tools that can capture these complex exciton dynamics.

Taking advantage of ever-growing computational frontiers, in this ERC project, we will derive and apply a new theoretical approach, based on the predictive many-body perturbation theory, to compute exciton dynamics as a function of structural complexity in emerging materials. We will derive and examine our approach on three emerging excitonic systems of reduced dimensionality: organic molecular crystals, layered transition metal dichalcogenides, and two-dimensional hybrid perovskites [Obj.I]. As proof-of-concept, we will use our theory to study the effect of atomic defects and heterostructure compositions [Obj.II] as well as lattice fluctuations [Obj.III] on the mechanisms dominating exciton relaxation and diffusion and their resulting mobility and lifetime.

Our research will thus allow for a comprehensive and predictive understanding of the underlying physics dominating exciton decay processes in materials of emerging interest via front-line computations, offering novel and tunable design principles for optimized functionality.

Fields of science (EuroSciVoc)

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Keywords

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Programme(s)

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Topic(s)

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Funding Scheme

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HORIZON-ERC - HORIZON ERC Grants

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Call for proposal

Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.

(opens in new window) ERC-2021-STG

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Host institution

WEIZMANN INSTITUTE OF SCIENCE
Net EU contribution

Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.

€ 1 700 000,00
Address
HERZL STREET 234
7610001 Rehovot
Israel

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Activity type
Higher or Secondary Education Establishments
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Total cost

The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.

€ 1 700 000,00

Beneficiaries (1)

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