Article
Physics, Multidisciplinary
Da -Wei Lin, Zhao-Dong Ding
Summary: The influences of spatially correlated disorder on microstructure strength were systematically studied in terms of failure behaviors and mechanical properties. The spatial distribution of the disorder had a significant impact on failure dynamics and resulted in different stress-strain responses. The power-law distributions for avalanches and clusters were no longer valid when there was a strong correlation between the strengths of microscopic elements. The transition from brittle to ductile behavior was also observed with changes in the spatial correlation of the disorder. These results highlight the importance of the internal correlation structure of disorder and the necessity of considering correlated disorder when studying the failure of heterogeneous materials.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2023)
Article
Soil Science
Louis J. P. Dufour, Anke M. Herrmann, Julie Leloup, Cedric Przybylski, Ludovic Foti, Luc Abbadie, Naoise Nunan
Summary: This study investigates how the properties of readily available organic matter affect the metabolic activity of microbial communities in soils. The findings suggest that microbial communities preferentially use organic matter with a high potential energetic return on investment.
SOIL BIOLOGY & BIOCHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Tucker L. Murrey, Melissa Berteau-Rainville, Goktug Gonel, Jan Saska, Nikolay E. Shevchenko, Alice S. Fergerson, Rachel M. Talbot, Nichole L. Yacoub, Fengyu Zhang, Antoine Kahn, Mark Mascal, Ingo Salzmann, Adam J. Moule
Summary: Conjugated polymers can be chemically tailored for different electronic device applications. The relationship between conductivity, mobility, and charge density is poorly understood, but studies have shown that the polaron density has a larger effect on increasing both conductivity and charge mobility than changes in the polymer chemistry or structure.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Engineering, Electrical & Electronic
Linh Manh Hoang, J. Andrew Zhang, Diep N. Nguyen, Xiaojing Huang, Asanka Kekirigoda, Kin-Ping Hui
Summary: This paper discusses the impact of correlation on the suppression of jamming signals, finding that non-zero and varying correlation coefficients between transmitted jamming signals can virtually change the jamming channels and nullspace without physically altering the channels. Techniques have been developed to effectively track the jamming nullspace and update receiving beams accordingly, successfully suppressing jamming signals in all considered scenarios with non-zero and varying correlation coefficients.
IEEE TRANSACTIONS ON VEHICULAR TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Remy Jouclas, Jie Liu, Martina Volpi, Lygia Silva de Moraes, Guillaume Garbay, Nemo McIntosh, Marco Bardini, Vincent Lemaur, Alexandre Vercouter, Christos Gatsios, Federico Modesti, Nicholas Turetta, David Beljonne, Jerome Cornil, Alan R. Kennedy, Norbert Koch, Peter Erk, Paolo Samori, Guillaume Schweicher, Yves H. Geerts
Summary: The charge transport of crystalline organic semiconductors is limited by dynamic disorder that tends to localize charges. This study proposes an innovative design that combines a chemical structure based on sulfur-rich thienoacene with a solid-state herringbone (HB) packing to overcome this limitation. Two new thienoacenes are synthesized and characterized, and their charge transport properties are investigated. The results show promising device performances and pave the way for the design of high-performing materials based on this new thienoacene.
Article
Engineering, Electrical & Electronic
An-Zhi Chen, Zhi-Ping Shi, Guoxi Sun, Gen Liang, Delong Cui, Yupeng Xie, Jikun Guo, Yin Long
Summary: This correspondence addresses the multiantenna spectrum sensing problem for correlated signals. The zero-lag and non-zero-lag covariance matrices are established to capture the correlation feature of primary signals. Two scenarios are considered, and two variants of the covariance detection method are devised to detect the presence of primary user. Simulation results demonstrate the superiority of the proposed methods over conventional ones.
IEEE TRANSACTIONS ON VEHICULAR TECHNOLOGY
(2022)
Article
Physics, Multidisciplinary
Dashan Qin, Longdi Li
Summary: The bandgap and energetic disorder of the photoactive layer play an important role in the energy losses of organic solar cells (OSCs). This study presents an improved analytic model based on the Shockley equation to analyze the photovoltaic performance of nonfullerene OSCs with high efficiencies. The modeling suggests that the radiative voltage loss is the major loss mechanism. The accurate determination of the bandgap and energetic disorder depends on the precise experimental measurement of charge carrier mobilities of the photoactive layer.
Article
Chemistry, Multidisciplinary
Marc-Antoine Stoeckel, Yoann Olivier, Marco Gobbi, Dmytro Dudenko, Vincent Lemaur, Mohamed Zbiri, Anne A. Y. Guilbert, Gabriele D'Avino, Fabiola Liscio, Andrea Migliori, Luca Ortolani, Nicola Demitri, Xin Jin, Young-Gyun Jeong, Andrea Liscio, Marco-Vittorio Nardi, Luca Pasquali, Luca Razzari, David Beljonne, Paolo Samori, Emanuele Orgiu
Summary: Charge transport in organic semiconductors is highly sensitive to disorder, especially in n-type materials, due to internal dynamic disorder caused by thermal fluctuations and molecular vibrations. This disorder can lead to transient localization of charge carriers.
ADVANCED MATERIALS
(2021)
Article
Automation & Control Systems
Mishfad Shaikh Veedu, Murti V. Salapaka
Summary: This article addresses the problem of reconstructing the topology of a network of agents with linear dynamics and exogenous stochastic sources from time-series measurements alone. It shows that under affine correlations, the network can be represented as a network with added latent agents. The topology is reconstructed using the sparse plus low-rank matrix decomposition method.
Article
Chemistry, Physical
Sergey Novikov
Summary: This study examines charge transport in amorphous semiconductors with spatially correlated exponential density of states. The research finds that the average carrier velocity and temperature have an impact on the transport regime under specific conditions, and also discovers the variation of mobility under different field strengths.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Nasim Zarrabi, Oskar J. Sandberg, Paul Meredith, Ardalan Armin
Summary: Organic semiconductors have various applications in areas such as light emission, photovoltaics, and optoelectronics. The characteristics of these devices are determined by the disordered nature of the molecular solid rather than energy bands. However, there are subgap states within the energy gap that may affect the performance of organic semiconductor devices. This Perspective discusses methods to determine these subgap states and their impact on device performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Austin M. Kay, Oskar J. Sandberg, Nasim Zarrabi, Wei Li, Stefan Zeiske, Christina Kaiser, Paul Meredith, Ardalan Armin
Summary: This study presents an accurate approach to measure the static energetic disorder of organic semiconductors and introduces a computational framework. The results show that minimizing the limiting effects of optical interference is crucial for achieving high-accuracy quantifications. Transparent devices are used to estimate the excitonic static disorder in several technologically relevant organic semiconductor donor-acceptor blends.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Chun- Wang, Nicholas E. Jackson
Summary: There are fundamental knowledge gaps in understanding the connection between emergent properties of soft materials and the quantum mechanical world. The limitations of current quantum mechanical modeling paradigms hinder the understanding and design of soft materials where quantum mechanical phenomena are crucial. This review discusses the emerging efforts to overcome these challenges through the development of electronic prediction models that operate at a coarse-grained resolution. The success of electronic coarse-graining (ECG) and related models for soft materials is highlighted, along with the potential transformative impact of ECG models on certain classes of soft materials.
CHEMISTRY OF MATERIALS
(2023)
Article
Physics, Multidisciplinary
Dashan Qin, Hailiang Zhao
Summary: The width and location of exciton formation zone in OLEDs have been simulated based on the general model of carrier device lifetimes. It is found that the width of exciton formation zone increases with the increase of emissive layer's energetic disorder. The width of exciton formation zone is larger in the emissive layer with properly imbalanced carrier mobilities, due to the different hole and electron trap densities.
Article
Geosciences, Multidisciplinary
Wenxin Liu, Yanjv Peng, Jingjing Wang
Summary: This study aims to accurately evaluate the seismic safety of Beijing by quantifying and qualifying the soil layer properties. The time average shear-wave velocity in the first 30 m of subsoil, V-s30, is an important parameter used in seismic analysis and estimation. The paper presents a geostatistical-based random field model combined with Monte Carlo simulations to map V-s30 over extended areas, considering spatial variations and uncertainties. Using 388 shear wave velocity measurements in Beijing, probabilistic V-s30 maps are generated, testing the effect of the number of previously generated elements on the estimation.
FRONTIERS IN EARTH SCIENCE
(2023)
Article
Chemistry, Physical
Xiaoqing Yu, Shuai Fu, Mukunda Mandal, Xuelin Yao, Zhaoyang Liu, Wenhao Zheng, Paolo Samori, Akimitsu Narita, Klaus Muellen, Denis Andrienko, Mischa Bonn, Hai Wang
Summary: Hybrid nanographene-graphene (NG-Gr) van der Waals heterostructures offer a versatile material platform for optoelectronic devices. This study demonstrates that the interlayer vdW interactions can be engineered by tuning the sizes of bottom-up synthesized NGs, resulting in enhanced interfacial charge transfer efficiency and rate. The findings shed light on the charge transfer mechanism and provide a means to control the electronic coupling at NG-Gr interfaces.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Correction
Chemistry, Physical
Safakath Karuthedath, Julien Gorenflot, Yuliar Firdaus, Neha Chaturvedi, Catherine S. P. De Castro, George T. Harrison, Jafar I. Khan, Anastasia Markina, Ahmed H. Balawi, Top Archie Dela Pena, Wenlan Liu, Ru-Ze Liang, Anirudh Sharma, Sri H. K. Paleti, Weimin Zhang, Yuanbao Lin, Erkki Alarousu, Sergei Lopatin, Dalaver H. Anjum, Pierre M. Beaujuge, Stefaan De Wolf, Iain McCulloch, Thomas D. Anthopoulos, Derya Baran, Denis Andrienko, Frederic Laquai
Article
Multidisciplinary Sciences
Dmitry Lapkin, Christopher Kirsch, Jonas Hiller, Denis Andrienko, Dameli Assalauova, Kai Braun, Jerome Carnis, Young Yong Kim, Mukunda Mandal, Andre Maier, Alfred J. Meixner, Nastasia Mukharamova, Marcus Scheele, Frank Schreiber, Michael Sprung, Jan Wahl, Sophia Westendorf, Ivan A. Zaluzhnyy, Ivan A. Vartanyants
Summary: In this study, the authors investigated the influence of structural misalignment on the fluorescence properties of CsPbX3 perovskite superlattices using fluorescence measurements and X-ray nanodiffraction. The results showed that a loss in structural coherence, increasing atomic misalignment between adjacent nanocrystals, and growing compressive strain near the surface of the supercrystal were responsible for the observed fluorescence blueshift and decreased fluorescence lifetimes. These surface defect-related optical properties are important for lighting applications.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Jan Wahl, Manuel Engelmayer, Mukunda Mandal, Tassilo Naujoks, Philipp Haizmann, Andre Maier, Heiko Peisert, Denis Andrienko, Wolfgang Brutting, Marcus Scheele
Summary: Surface ligand exchange on all-inorganic perovskite nanocrystals CsPbBrI2 leads to improved optoelectronic properties by strong interactions with mono-functionalized porphyrin derivatives, verified through experimental and computational methods. The enhanced current efficiency is attributed to a 2-3 times reduction in charging energy, determined by electronic and optical measurements on a selection of ligands. The organic-inorganic nanostructures are successfully applied in a light-emitting device with almost five times improved efficiency compared to the native ligand.
ADVANCED OPTICAL MATERIALS
(2022)
Review
Chemistry, Multidisciplinary
Nancy C. Forero-Martinez, Kun-Han Lin, Kurt Kremer, Denis Andrienko
Summary: The field of organic semiconductors is diverse and challenging, with a wide range of potentially suitable molecular compounds. Computational methods play a crucial role in virtual screening, balancing efficiency and accuracy. This article discusses the fundamentals of virtual screening and provides examples of chemical design and applications.
Article
Nanoscience & Nanotechnology
Tassilo Naujoks, Roshini Jayabalan, Christopher Kirsch, Fengshuo Zu, Mukunda Mandal, Jan Wahl, Martin Waibel, Andreas Opitz, Norbert Koch, Denis Andrienko, Marcus Scheele, Wolfgang Bruetting
Summary: Surface-defect passivation is crucial for achieving high photo-luminescence quantum yield in lead halide perovskite nanocrystals. In addition, treatment with LiTFSI as a halide-free surface passivation on perovskite nanocrystals can lead to improved efficiency, longer exciton lifetime, and a more favorable radiation pattern for light outcoupling in LED devices.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Multidisciplinary Sciences
Jiang Liu, Michele De Bastiani, Erkan Aydin, George T. Harrison, Yajun Gao, Rakesh R. Pradhan, Mathan K. Eswaran, Mukunda Mandal, Wenbo Yan, Akmaral Seitkhan, Maxime Babics, Anand S. Subbiah, Esma Ugur, Fuzong Xu, Lujia Xu, Mingcong Wang, Atteq Ur Rehman, Arsalan Razzaq, Jingxuan Kang, Randi Azmi, Ahmed Ali Said, Furkan H. Isikgor, Thomas G. Allen, Denis Andrienko, Udo Schwingenschlogl, Frederic Laquai, Stefaan De Wolf
Summary: The performance of perovskite solar cells with inverted polarity can be improved by adding a MgFx interlayer at the perovskite/C-60 interface. This interlayer facilitates efficient electron extraction, reduces nonradiative recombination, and exhibits good stability under damp-heat conditions.
Article
Chemistry, Multidisciplinary
Marc Stieffenhofer, Christoph Scherer, Falk May, Tristan Bereau, Denis Andrienko
Summary: In this study, the quality of different coarse-grained models is evaluated at the atomistic resolution using reverse-mapping strategies. Significant discrepancies between the all-atom and coarse-grained ensembles are revealed, and the reintroduced details allow for force computations and a clear ranking of the coarse-grained models.
FRONTIERS IN CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Carl Poelking, Johannes Benduhn, Donato Spoltore, Martin Schwarze, Steffen Roland, Fortunato Piersimoni, Dieter Neher, Karl Leo, Koen Vandewal, Denis Andrienko
Summary: Organic photovoltaics (PV) offer many advantages but lag behind inorganic PV technologies due to high losses in open-circuit voltage. This study provides an electrostatic model and suggests adjusting the morphology of the donor-acceptor interface to overcome this issue.
COMMUNICATIONS PHYSICS
(2022)
Article
Chemistry, Physical
Wenlan Liu, Denis Andrienko
Summary: A model Hamiltonian approach is proposed in this study to approximate the wavefunction of electronically excited states in molecular aggregates, reducing computational costs. The approach is tested on a thiophene hexamer and used to calculate the absorption spectra of crystalline non-fullerene acceptors, including Y6 and ITIC. The method provides a qualitative prediction of the experimentally measured spectral shape and its correlation with molecular arrangement in the unit cell.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Applied
Andrei Stankevych, Rishabh Saxena, Alexander Vakhnin, Falk May, Naomi Kinaret, Denis Andrienko, Jan Genoe, Heinz Baessler, Anna Koehler, Andrey Kadashchuk
Summary: The dynamics of charge carriers in disordered organic semiconductors is difficult to study spectroscopically. Thermally stimulated luminescence (TSL) and kinetic Monte Carlo (KMC) simulations were used to determine the density of states for charges in low-temperature conditions. The charge dynamics was found to be frustrated but could be overcome by using an infrared push pulse in TSL or allowing for long-range tunneling in KMC simulations. The results highlight the importance of considering spatial and energetic correlations for understanding charge behavior in organic semiconductors.
PHYSICAL REVIEW APPLIED
(2023)
Article
Nanoscience & Nanotechnology
Franziska H. Hasenburg, Kun-Han Lin, Bas van der Zee, Paul W. M. Blom, Denis Andrienko, Gert-Jan A. H. Wetzelaer
Summary: In this study, the electron and hole transport in the non-fullerene acceptor (NFA) IT-4F were investigated using space-charge-limited current measurements and multiscale molecular simulations. The electron and hole mobilities were found to be fairly balanced, with values of 2.9 x 10(-4) cm(2) V-1 s(-1) for electrons and 2.0 x 10(-5) cm(2) V-1 s(-1) for holes. The balanced transport is attributed to the narrow energy gap and high electron affinity of the NFA, which facilitate a better charge-percolating network for electrons than for holes. These findings provide insights into exciton diffusion and photogenerated hole transfer in organic solar cells.
Article
Chemistry, Physical
Andriy Zhugayevych, Kun-Han Lin, Denis Andrienko
Summary: By neglecting intramolecular charge transfer, existing charge transport models of molecular solids fail to account for materials with quasi-degenerate spatially separated frontier orbitals. Through analyzing the electronic structure of a prototypical non-fullerene acceptor, ITIC-4F, it is found that the electron is localized on one of the acceptor blocks, indicating the necessity of considering intramolecular transfer in charge transport modeling. Failure to do so can lead to significant underestimation of charge carrier mobility for acceptor-donor-acceptor (A-D-A) molecules.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Oskar Sachnik, Xiao Tan, Dehai Dou, Constantin Haese, Naomi Kinaret, Kun-Han Lin, Denis Andrienko, Martin Baumgarten, Robert Graf, Gert-Jan A. H. Wetzelaer, Jasper J. Michels, Paul W. M. Blom
Summary: A common obstacle in organic semiconductors is the unipolar charge transport caused by trapping of either electrons or holes by extrinsic impurities. In this study, a molecular strategy is proposed to spatially separate the highest occupied and lowest unoccupied molecular orbitals, effectively preventing charge trapping and significantly enhancing charge transport. This strategy opens up possibilities for large band gap organic semiconductors with balanced and trap-free transport.
Article
Chemistry, Multidisciplinary
Shuanglong Wang, Sabine Frisch, Heng Zhang, Okan Yildiz, Mukunda Mandal, Naz Ugur, Beomjin Jeong, Charusheela Ramanan, Denis Andrienko, Hai Wang, Mischa Bonn, Paul W. M. Blom, Milan Kivala, Wojciech Pisula, Tomasz Marszalek
Summary: The crystallization and growth kinetics of a 2D Sn(ii)-based perovskite were effectively regulated by the hot-casting method, resulting in improved operation parameters and local charge carrier mobility in field-effect transistors.
MATERIALS HORIZONS
(2022)
