H2020Индивидуална стипендия2021–2023

REPAMPS · Recursive Engineering electronic Properties of Artificial energy Materials with multi-Pulse Spectroscopy

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2021-05-01 → 2023-04-30
Финансиране от ЕС: 175 572 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Органичните фотоволтаици, като системата P3HT:PCBM, се анализират, за да се разбере как се генерират електрическите заряди при въздействие на светлина. Това помага за подобряване на ефективността на превръщането на енергията в такива материали.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Recursive Engineering electronic Properties of Artificial energy Materials with multi-Pulse Spectroscopy

Organic Photovoltaic (OPV) Materials are one of the most popular materials for energy conversion. Besides their many advantages they still present low energy conversion efficiencies. The absence of a complete theoretical description that describes the elementary molecular mechanism governing the charge generation in these systems, including a description of the main factors affecting the photo-induced process prevents further developments in this direction. The main goal of REPAMPS is to provide with a comprehensive description of the photo-induced charge generation in a prototypical OPV material, introducing for the first time several factors commonly disregarded: (1) a first-principles description of the realistic fluctuating material environment; (2) a quantum dynamical description of the ultrafast charge-transfer process which includes the explicit effect of the interacting fields and evaluation of time-resolved optical spectra. Conclusions of the action: a first-principles model of the P3HT:PCBM electron donor-acceptor system has been developed and published. The achievements of this part of the project reveal the role of the material environment on delocalizing the exciton along the polymer system, before the ultrafast charge-transfer process takes place. Besides, the introduced model can be used to predict linear and nonlinear time-resolved spectra of the P3HT:PCBM blend within the realistic blend fluctuating conditions, directly comparable to available experiments on this system. On other lines, investigations performed on this project on a simple model for this system show that chirped excitation conditions can be used to manipulate the extent of the charge-transfer, representing a promising tool for photocontrolling the charge-transfer process in similar energy materials.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

Organic Photovoltaic (OPV) cells are one of the most promising energy conversion materials of our modern world due to their high-mechanical flexibility, robustness, and low-cost production. However, a crucial drawback remains: their low energy conversion efficiency. A reason for this can be ascribed to electronic-vibrational dynamics affecting the ultrafast charge separation occurring in the material upon light absorption. Substantial efforts have been made to defeat this problem, however the incomplete understanding of the elementary mechanism governing the conversion process has restrained further advancements in this direction. In REPAMPS (Recursive Engineering electronic Properties of Artificial energy Materials with multi-Pulse Spectroscopy). I will deliver a first-principles theoretical description of the charge transfer mechanism governing the energy conversion for a prototypical OPV, the P3HT-PCBM blend, and introduce the novel Spectrally Engineered Control (SEC) methodology to direct the charge transfer process towards higher power conversion. A TDDFT methodology will be used to parametrize the P3HT-PCBM heterojunction in its environment, and a molecular dynamics protocol will be adopted for a realistic modelling of the dissipation and spectral bath. Quantum dynamics with explicit description of the external fields and calculation of various time-resolved optical spectroscopies will be simulated. The signals will be validated in collaboration with an experimental group. Nonadiabatic dynamical processes (e.g. conical intersections) affecting the charge transfer and the environment role will be carefully investigated. Last, I introduce the SEC approach combining optimal control theory with the analysis of the spectra, representing a solid strategy for the photocontrol of the molecular mechanism (charge-transfer) governing the power conversion in OPV materials. I will then propose new design strategies for OPV materials using the insights gained from REPAMPS.

Оригинален текст от CORDIS (на английски).

Участници

RIJKSUNIVERSITEIT GRONINGEN · GroningenКоординаторНидерландия