Publications associées à Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

EPFL2024

Durable Perovskite Solar Cells with 24.5% Average Efficiency: The Role of Rigid Conjugated Core in Molecular Semiconductors

Michael Graetzel, Shaik Mohammed Zakeeruddin, Felix Thomas Eickemeyer, Peng Wang, Ming Ren

Efficient and robust n-i-p perovskite solar cells necessitate superior organic hole-transport materials with both mechanical and electronic prowess. Deciphering the structure-property relationship of these materials is crucial for practical perovskite sola ...

Wiley-V C H Verlag Gmbh2024

Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR

David Lyndon Emsley, Ümmügülsüm Günes, Michael Allan Hope, Manuel Cordova, Aditya Mishra

Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...

Wiley-VCH Verlag GmbH2024

Enhanced performance of perovskite solar cell via up-conversion YLiF4:Yb, Er nanoparticles

Mounir Driss Mensi, Masaud Hassan S Almalki, Anwar Qasem M Alanazi

We report a simple and effective method for producing lanthanide ion-doped lithium-fluoride-based nanocrystals (YLiF4). We utilized those nanoparticles for up-conversion in fabricated perovskite solar cells. The obtained results shows that the up-conversio ...

Elsevier2024

Photo-doping of spiro-OMeTAD for highly stable and efficient perovskite solar cells

Michael Graetzel, Jacques-Edouard Moser, Kai Zhu, Etienne Christophe Socie, George Cameron Fish, Aaron Tomas Terpstra

A widely used component of high-efficiency perovskite solar cells (PSCs) is the molecular hole-transport material (HTM) spiro-OMeTAD. This organic solid needs to be p-doped to acquire sufficient hole conductivity. However, the conventional doping method us ...

2024

Elimination of buried interfacial voids for efficient perovskite solar cells

Bin Ding, Xianfu Zhang, Bo Chen, Yan Liu

Establishing optimal interfacial contact is crucial for enhancing the efficiency of perovskite solar cells (PSCs). However, formation of voids at buried interface of perovskite films often hinders this critical objective. Our investigation reveals that the ...

Elsevier2024

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Bin Ding, Xianfu Zhang, Bo Chen, Chaohui Li, Yan Liu

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024

Structural divergence of molecular hole selective materials for viable p-i-n perovskite photovoltaics: a comprehensive review

Mohammad Khaja Nazeeruddin, Peng Gao, Paramaguru Ganesan

Perovskite solar cells (PSCs) have garnered significant attention within the photovoltaic research community due to their remarkable progress in just one decade. Among the device configurations, the p-i-n structured PSC offers several advantages, including ...

Royal Society of Chemistry2024

Supramolecular interactions using β-cyclodextrin in controlling perovskite solar cell performance

Kevin Sivula, Jun Ho Yum, Parnian Ferdowsi, Jiyoun Seo

In the context of perovskite solar cells (PSCs), enhancing device performance often involves adding a small excess of lead iodide (PbI2) to the precursor solution. However, the presence of unreacted PbI2 can lead to accelerated degradation compromising lon ...

Royal Society of Chemistry2024

A thermotropic liquid crystal enables efficient and stable perovskite solar modules

Mohammad Khaja Nazeeruddin, Yong Ding, Bin Ding, Cheng Liu, Jian Xu

Perovskite solar cells have seen impressive progress in performance and stability, yet maintaining efficiency while scaling area remains a challenge. Here we find that additives commonly used to passivate large-area perovskite films often co-precipitate du ...

Nature Portfolio2024