H2020Индивидуална стипендия2022–2024

Fullerene_PSC · Elucidating fullerene-perovskite interactions by means of First-principles calculations: Towards a rational design of low cost solar cells

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

Период: 2022-07-01 → 2024-06-30
Финансиране от ЕС: 160 932 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Перовскитните слънчеви клетки се анализират чрез суперкомпютри, за да се разбере как фулерените запълват дефектите в повърхността им. Това помага за създаването на по-евтини и стабилни панели за производство на чиста енергия.

Този кратък обзор е генериран от изкуствен интелект

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

Резултати накратко

Elucidating fullerene-perovskite interactions by means of First-principles calculations: Towards a rational design of low cost solar cells

Perovskite solar cells (PSCs) have emerged as a highly promising technology due to the necessity of efficient, cost-effective, and sustainable energy solutions. PSCs faces significant challenges that hinder their commercialization and long-term stability. One of the main issues is the presence of defects and trap states within the perovskite material, which can drastically reduce the efficiency and stability of the solar cells. A critical aspect of improving PSCs involves the integration of fullerene derivatives, which have shown potential in passivating surface defects and suppressing trap states. However, the detailed mechanisms by which fullerenes achieve these effects were not well understood before our project. Importance for Society: Addressing the challenges in PSCs is crucial for advancing renewable energy technologies and supporting global efforts to transition away from fossil fuels. Enhanced PSCs could provide a low-cost, high-efficiency solution for solar energy, contributing to energy sustainability and reducing greenhouse gas emissions. Overall Objectives: The Fullerene_PSC project used supercomputers to accelerate the rational design of fullerene derivatives. Our specific objectives were aligned with addressing the key challenges in PSC and advancing the state-of-the-art understanding of fullerene-perovskite interactions. The project’s main objectives included: o We aimed to explore the adsorption modes, binding energies, and electronic properties of fullerenes on perovskite surfaces, particularly focusing on systems with defects. o A key goal was to understand charge transfer processes between perovskite materials and fullerenes. o The project sought to establish descriptors and scaling relations that correlate computational findings with experimental parameters. Conclusions of the Action: The Fullerene_PSC project has unveiled critical mechanisms by which fullerenes interact with and passivate defects in perovskite materials. We discovered that fullerene adsorption on perovskite surfaces, especially those with iodine (I) antisite defects, induces surface reconstruction that effectively eliminates trap states. This reconstruction is essential for stabilizing the perovskite material and enhancing its electronic properties.

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

Цел на проекта

Science is essential to achieve the Sustainable Development Goals implemented in the European Agenda 2030 towards the use of sustainable and clean energy. Solar energy, as the cleanest and the largest exploitable resource of energy, can potentially meet the growing requirements for the whole world’s energy needs beyond fossil fuels. Halide perovskite solar cells (PSCs) are considered as one of the most promising candidates for the next generation solar cells as their power conversion eciency (PCE) has rapidly increased up to 25.2%.With the goal to boost their commercialization, Fullerenes and derivatives have been introduced in PSC devices to improve the stability, suppress the hysteresis, and reduce the high temperatures commonly used to fabricate these devices. Developing novel fullerene derivatives for improving further the PCE and stability of PSCs is still highly desirable yet challenging. Nevertheless, it is not extensively explored the role of fullerene derivatives in PSC devices and it is still not thoroughly investigated how binding groups of fullerenes interact with perovskite surface and their influence in the electron mobility. In this project, the state-of-the-art computational chemistry will be used to understand the fullerene-perovskite interactions with the goal to rationally design new fullerene derivatives to improve the stability and efficiency of PSC devices. Density functional calculations will be employed to investigate the fullerene orientation on perovskite surfaces, binding energy, bandgap, the exciton delocalization and charge transfer in the fullerene-perovskite complexes in order to establish descriptors and correlations with the experimental data. The descriptors will be used to predict the preferred functionalization of fullerenes in order to conscientiously design the fullerene derivatives for PSC devices in order to take a step forward towards the future commercialization of these low-cost solar cell devices.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITAT DE GIRONA · GironaКоординаторИспания