Publications associées à D-A-D- and A-A-D-Type Cyanopyridone Derivatives as a New Class of Hole-Transporting Materials for Perovskite Solar Cells

Publications associées (14)

Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization

The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the sample-based quantum d ...

IOP Publishing Ltd2025

Benzothiazole-based arylamines as hole transporting materials for perovskite solar cells

Mohammad Khaja Nazeeruddin, Shun Tian

The performance of perovskite solar cells (PSCs) is partially dependent on the properties of the hole transporting material (HTM) used. Here, we present the synthesis and study of novel benzothiazole-based arylamine HTMs. The compounds are thermally stable ...

Royal Society of Chemistry2025

Selective excitation of vibrations in a single molecule

Klaus Kern

The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of vibrational fin ...

Nature Portfolio2024

Bayesian Inference of Excited State Properties of Organic Semiconductor Properties

Mohammed Azzouzi

FUNDACIO DE LA COMUNITAT VALENCIANA SCITO2024

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Nicola Marzari, Iurii Timrov, Michele Kotiuga

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

2023

Persistence of Structural Distortion and Bulk Band Rashba Splitting in SnTe above Its Ferroelectric Critical Temperature

Jan Hugo Dil

The ferroelectric semiconductor alpha-SnTe has been regarded as a topological crystalline insulator, and the dispersion of its surface states has been intensively measured with angle-resolved photoemission spectroscopy (ARPES) over the past decade. However ...

2023

Drastic influence of substituent position on orientation of 2D layers enables efficient and stable 3D/2D perovskite solar cells

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Andreas Züttel, Hiroyuki Kanda, Liping Zhong, Xiaoxin Gao, Ümmügülsüm Günes

The lack of long-term stability and reproducibility of perovskite solar cells (PSCs) is the main roadblock preventing their successful commercialization. 3D/2D PSCs are one of the most prominent ways to address these issues. Various salts that are mostly b ...

CELL PRESS2023

Phonon Self-Energy Corrections: To Screen, or Not to Screen

Nicola Marzari, Samuel Poncé

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

American Physical Society2023

Push-Pull Effect of Terpyridine Substituted by Triphenylamine Motive-Impact of Viscosity, Polarity and Protonation on Molecular Optical Properties

Etienne Christophe Socie, Oliviero Cannelli

The introduction of an electron-donating triphenylamine motive into a 2,2',6',2''-terpyridine (terpy) moiety, a cornerstone molecular unit in coordination chemistry, opens new ways for a rational design of photophysical properties of organic and inorganic ...

MDPI2022

Influence of Dimensionality on the Charge Density Wave Phase of 2H-TaSe2

Helmuth Berger

Metallic transition metal dichalcogenides like tantalum diselenide (TaSe2) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is used to catalog influen ...

WILEY-V C H VERLAG GMBH2022

Additives-free indolo[3,2-b]carbazole-based hole-transporting materials for perovskite solar cells with three yeses: Stability, efficiency, simplicity

Ulf Anders Hagfeldt, Bowen Yang, Jiajia Suo, Yeonju Kim

Indolo[3,2-b]carbazole-based hole transporting materials (HTM1-3) are developed for dopant-free pemvskite solar cells (PSCs). The newly synthesized compounds are studied as alternatives of conventional hole-transporting materials which typically require ad ...

Elsevier2022

Multi-Length Scale Structure of 2D/3D Dion-Jacobson Hybrid Perovskites Based on an Aromatic Diammonium Spacer

Michael Graetzel, David Lyndon Emsley, Dominik Józef Kubicki, Thomas La Grange, Jovana Milic, Aditya Mishra, Amita Ummadisingu, Algirdas Ducinskas

Dion-Jacobson (DJ) iodoplumbates based on 1,4-phenylenedimethanammonium (PDMA) have recently emerged as promising light absorbers for perovskite solar cells. While PDMA is one of the simplest aromatic spacers potentially capable of forming a DJ structure b ...

2021

Subangstrom Edge Relaxations Probed by Electron Microscopy in Hexagonal Boron Nitride

Oleg Yazyev

Theoretical research on the two-dimensional crystal structure of hexagonal boron nitride (h-BN) has suggested that the physical properties of h-BN can be tailored for a wealth of applications by controlling the atomic structure of the membrane edges. Unexp ...

Amer Physical Soc2012

Linear and Time-Resolved THz Spectroscopy of Photonic and Charge Transporting Systems

Jan Cornelius Brauer

Photo-induced charge separation and charge transport are fundamental processes in many energy conversion techniques, where light is converted into chemical energy (PEC), into electrical energy (solar cells) or in the opposite sense if electrical energy is ...

EPFL2012