Results 151 to 160 of about 13,478,919 (312)

DFT + U + V approach to Fe3O4 (001): Insights into surface chemistry and Cu2+ adsorption

Results in Physics
In this report, a first-principles investigation of the Fe3O4 (001) surface using Density Functional Theory (DFT) with Hubbard U and inter-site V corrections (DFT + U + V) is presented.
Nelson Naveas, Francisco Javier Fernández-Alonso, Ruth Pulido, Raúl J. Martin-Palma, Jacobo Hernández-Montelongo, Célia T. Sousa, Miguel Manso-Silván   +6 more
doaj   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

Trions as Fundamental Species in Chemically Doped Polymer Semiconductors

Advanced Materials, EarlyView.
This work shows that exciton–charge carrier coupling in doped polymer semiconductors gives rise to multi‐particle states, including trions—quasiparticles consisting of two holes and one electron under p‐doping—and bound exciton‐hole pairs, as identified through spectroscopic and theoretical analysis.
Hongmo Li, Henry J. Kantrow, David A. Valverde‐Chávez, Meghan McNeil, Arianna Magni, Mohammad Balooch Qarai, Jude Kpare, Jaden Cramlet, Qiao He, Félix Thouin, Zhihao Feng, Yadong Zhang, Andrew Comstock, Stephen Barlow, Jason Azoulay, Seung Soon Jang, Renaud Demadrille, Martin Heeney, Seth Marder, Nicholas J. Hestand, Alberto Salleo, Frank C. Spano, Carlos Silva‐Acuña, Natalie Stingelin   +23 more
wiley   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

Recent Progress in the Phase‐Controlled Synthesis of Ruthenium Nanocrystals for Catalytic Applications

Advanced Materials, EarlyView.
Template effect and kinetic control enable crystal‐phase engineering of Ru nanocrystals, granting access to either metastable fcc‐Ru or stable hcp‐Ru with distinct surface structures, thermal stabilities, and catalytic behaviors. Moreover, the hcp‐Ru can further serve as an epitaxial template to direct Pd and Rh nanocrystals into the metastable hcp ...
Jianlong He, Zhiqi Wang, Jiaqi Guan, Younan Xia   +3 more
wiley   +1 more source

First-principles calculations of solid-phase enthalpy of formation of energetic materials

Communications Chemistry
The solid-phase enthalpy of formation (∆H f, solid ) of energetic materials was generally predicted from the gas-phase enthalpy of formation (∆H f, gas ) and sublimation enthalpy (∆H sub ).
Lixiang Zhong, Danyang Liu, Maoxin Hu, Xiaoning Yang, Ruibin Liu, Yugui Yao   +5 more
doaj   +1 more source

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

First principles enhanced electronic band structure of SrTiO3 using DFT+U method

, 2019
Density functional theory (DFT) technique was used to study the influence of Hubbard U on the calculated electronic properties of perovskite SrTiO3. We used the Quantum Espresso (QE) software package with exchange-correction energy function within local ...
Jawatankuasa Kerja PSM UniMAP
core   +1 more source