Publications related to Nanoscale size affects in $α$-FAPbI$_3$ evinced large-scale ab initio simulations

Related publications (11)

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals

Nicola Marzari, Iurii Timrov, Francesco Aquilante

The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing transition-metal elemen ...

2022

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

Highly Planar Benzodipyrrole-Based Hole Transporting Materials with Passivation Effect for Efficient Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Mounir Driss Mensi, Hiroyuki Kanda, Albertus Adrian Sutanto, Hobeom Kim, Cansu Igci

Three benzodipyrrole (BDP)-based organic small molecules with substituted 4-methoxyphenyl (CB-1), 3-fluorophenyl (CB-2), and 3-trifluoromethylphenyl (CB-3) are designed, synthesized, and used as a hole-transporting material (HTM) for perovskite solar cells ...

WILEY-V C H VERLAG GMBH2021

Rotated domains in selective area epitaxy grown Zn3P2: formation mechanism and functionality

Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Mahdi Zamani, Elias Zsolt Stutz, Rajrupa Paul

Zinc phosphide (Zn3P2) is an ideal absorber candidate for solar cells thanks to its direct bandgap, earth-abundance, and optoelectronic characteristics, albeit it has been insufficiently investigated due to limitations in the fabrication of high-quality ma ...

ROYAL SOC CHEMISTRY2021

Photocarrier-induced band-gap renormalization and ultrafast charge dynamics in black phosphorus

Majed Chergui, Marco Grioni, Alberto Crepaldi, Michele Puppin, Gianmarco Gatti, Steven Roth

With its tunable band-gap and its unique optical and electronic properties black phosphorus (BP) opens exciting opportunities for optoelectronic nanotechnology. The band-gap extends from the visible to the mid-infrared spectral range, as a function of samp ...

2019

Dynamics of nanoscale systems probed by time-resolved STM-induced luminescence

Anna Maria Roslawska

The efficiency and peculiarities of processes such as surface adsorption or electron-to-photon energy conversion in organic and inorganic structures are determined by the dynamics at the scale of individual molecules, atoms and charges. The timescales of s ...

EPFL2019

Synthesis and optoelectronic properties of chemically modified bi-fluorenylidenes

Michael Graetzel, Shaik Mohammed Zakeeruddin, Robin Humphry-Baker, Jacques-Edouard Moser, Magdalena Anna Marszalek, Mateusz Barnaba Wielopolski

The development of new light harvesting materials is a key issue for the progress of the research on organic & hybrid photovoltaics. Here, we report a new class of organic sensitizers based on the bi-fluorenylidene moiety as p-linker within the donor–p-lin ...

Royal Society of Chemistry2016

Transport properties of a quasi-two-dimensional electron system formed in LaAlO3/EuTiO3/SrTiO3 heterostructures

Stefano Rusponi, Zoran Ristic

We study the structural, magnetic, and transport properties of LaAlO3/EuTiO3/SrTiO3 heterostructures grown by pulsed laser deposition. The samples are characterized in situ by electron diffraction and scanning probe microscopy and ex situ by transport meas ...

Amer Physical Soc2014

Temperature-Dependent Ordering Phenomena of a Polyiodide System in a Redox-Active Ionic Liquid

Michael Graetzel, Shaik Mohammed Zakeeruddin, Jacques-Edouard Moser, Jan Cornelius Brauer

Iodine added to iodide-based ionic liquids leads to dramatic changes of their physical properties which may have implications for technological applications. Here we study the phase diagram of 1-methyl 3-propylimidazolium iodide, the temperature versus iod ...

2012

Magnetic Stationary Phases for Protein Adsorption

Anne-Laure Gassner

Magnetic beads (MB) have now proven to be a powerful tool in both research and biomedical applications. They are available in a wide range of sizes (from nm to several µm) and their surface can be modified with molecules having biological specificities and ...

EPFL2011