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

This project aims to develop a predictive theoretical approach to understand exciton dynamics in emerging materials, enhancing transport efficiency through structural modifications.

Subsidie
€ 1.700.000
2022

Projectdetails

Introduction

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.

Exciton Dynamics

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
  • Interface design
  • 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.

Project Overview

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.

Research Focus

We will derive and examine our approach on three emerging excitonic systems of reduced dimensionality:

  1. Organic molecular crystals
  2. Layered transition metal dichalcogenides
  3. 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]
  • Lattice fluctuations [Obj.III]

on the mechanisms dominating exciton relaxation and diffusion and their resulting mobility and lifetime.

Conclusion

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.

Financiële details & Tijdlijn

Financiële details

Subsidiebedrag€ 1.700.000
Totale projectbegroting€ 1.700.000

Tijdlijn

Startdatum1-2-2022
Einddatum31-1-2027
Subsidiejaar2022

Partners & Locaties

Projectpartners

  • WEIZMANN INSTITUTE OF SCIENCEpenvoerder

Land(en)

Israel

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