Article
Chemistry, Physical
Tong Wang, Xi Jiang, Jing Wang, Zhao Liu, Juntao Song, Ying Liu
Summary: We propose a method to construct a one-dimensional quantum channel through in-plane bending deformation, which is of great importance for the application of two-dimensional materials. We find that bending-induced pseudo-magnetic fields lead to the localization of electronic states along both edges of bent nanoribbons, forming robust one-dimensional quantum channels. These findings provide new inspiration for the realization of transverse magnetic focusing under zero magnetic fields and pave the way for the design of nano-devices based on two-dimensional materials through strain engineering.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Xin Deng, Yu Zhang, Yangwu Guo, Xinyi Li, Shuyuan Yang, Xiaoting Zhu, Hanfei Gao, Jiangang Feng, Yuchen Wu, Lei Jiang
Summary: Organic phototransistors (OPTs) have attracted attention for their advantages of designable molecular structures, low-cost fabrication, and large-area production. However, the performance of OPTs is limited by low crystallinity and random crystallographic orientation. In this study, a capillary-bridge lithography strategy was used to fabricate 1D single-crystal arrays with high crystallinity and accurate positioning. This improved fabrication method resulted in high-performance OPTs with high photosensitivity, responsivity, and detectivity.
ADVANCED MATERIALS TECHNOLOGIES
(2022)
Article
Engineering, Environmental
Yeongkwon Kang, Jung Won Yoon, Yu Kyung Lee, Sooji Hwang, Hyungju Ahn, Dong Ryeol Whang, Jihoon Lee, Dong Wook Chang, Hyosung Choi, Bong-Gi Kim
Summary: Introducing additional conjugation in conjugated polymers alters their absorption spectrum, resulting in uniform and broad absorption characteristics. When blended with a non-fullerene acceptor that absorbs light in the near-infrared region, the blend achieves uniform light-harvesting capabilities from visible to near-infrared regions, leading to enhanced power conversion efficiency.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
S. V. Novikov
Summary: A simple model of local order in amorphous organic semiconductors is presented, which naturally results in a spatially correlated exponential density of states. The primary contribution to the random energy landscape comes from electrostatic contributions of dipoles or quadrupoles, with an assumption that the preferred parallel orientation of neighboring quadrupoles or antiparallel orientation of dipoles leads directly to the formation of exponential tails in the DOS, even for moderate size ordered domains. The insensitivity of the exponential tail formation to material microstructure details suggests that this mechanism is common in amorphous organic semiconductors.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Dennis Derewjanko, Dorothea Scheunemann, Emmy Jaersvall, Anna Hofmann, Christian Mueller, Martijn Kemerink
Summary: This study reveals a power-law relationship between conductivity and charge density in strongly p-doped conjugated polymers at high doping levels. Conventional models fail to explain this behavior, but a variable range hopping model with an energy-dependent localization length can. The superlinear increase in conductivity with charge density is observed when the Fermi level reaches partially delocalized states.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Review
Chemistry, Physical
Xuan Song, Teng Zhang, Huixia Yang, Hongyan Ji, Jiatao Sun, Liwei Liu, Yeliang Wang, Hongjun Gao
Summary: This paper reviews the recent progress of TLL electronic features in emerging 2D materials embedded with various 1D nanostructures, including island edges, domain walls, and 1D moire patterns. Novel physical phenomena, such as 1D edge states in 2D transition metal dichalcogenides (TMDs), helical TLL in 2D topological insulators (2DTI), and chiral TLL in 2D quantum Hall systems, are described and discussed at the nanoscale. Challenges and opportunities at the frontier of this research area are also analyzed.
Article
Chemistry, Multidisciplinary
John R. Lombardi
Summary: Drawing on a theoretical expression derived for general semiconductor substrates, this study investigates the surface-enhancement of the Raman signal (SERS) using monolayer graphene as the substrate. The theory of vibronic coupling, originally proposed by Herzberg and Teller, is applied to explain the SERS enhancement in semiconductor substrates. The expression for Raman enhancement in monolayer graphene is examined, showing that the intensity of SERS has a singularity due to the discontinuity in the density-of-states function.
Article
Chemistry, Multidisciplinary
Hsin-Yi Liu, Jhao-Ying Wu
Summary: In this study, we used first-principles calculations to theoretically investigate the electronic properties of monolayer GaSe1-xTex alloys. Substituting Se with Te resulted in changes in the geometric structure, charge distribution, and bandgap. These changes were attributed to complex orbital hybridizations. This study highlights the strong dependence of energy bands, spatial charge density, and projected density of states (PDOS) on the concentration of substituted Te.
Article
Chemistry, Organic
Bruno Salgues, Rudraditya Sarkar, Muhammad Luthfi Fajri, Yatzil Alejandra Avalos-Quiroz, Anne-Doriane Manick, Michel Giorgi, Nicolas Vanthuyne, Yannick Carissan, Christine Videlot-Ackermann, Jorg Ackermann, Gabriel Canard, Jean-Luc Parrain, Boris Le Guennic, Denis Jacquemin, Muriel Amatore, Laurent Commeiras, Elena Zaborova, Frederic Fages
Summary: The novel di(benz[f]indenone)-fused tetraazaanthracene derivative synthesized in this study showed strong electron-accepting character, making it attractive for the generation of n-channel semiconducting materials. It exhibited electron transport in organic field effect transistors and demonstrated potential as an electron acceptor material in organic solar cells.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Enquan Jin, Keyu Geng, Shuai Fu, Sheng Yang, Narissa Kanlayakan, Matthew A. Addicoat, Nawee Kungwan, Johannes Geurs, Hong Xu, Mischa Bonn, Hai Wang, Jurgen Smet, Tim Kowalczyk, Donglin Jiang
Summary: The study reports a method to develop high-rate n-type semiconductors with exceptional electron mobility. This approach shows promise in enhancing the performance of organic/polymeric semiconductors.
Article
Physics, Multidisciplinary
Shunran Li, Xiaotong Li, Conrad A. Kocoj, Xiaoqin Ji, Shaofan Yuan, Eleni C. Macropulos, Constantinos C. Stoumpos, Fengnian Xia, Lingling Mao, Mercouri G. Kanatzidis, Peijun Guo
Summary: This study investigates the impact of organic spacers on excitons in 2DHPs through femtosecond pump-probe spectroscopy, revealing two distinct temporal response regimes. Vibrational excitation enhances biexciton emission, indicating the influence of vibrations on exciton confinement and exciton detrapping from defect states.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Antonio Esau Del Rio Castillo, M. Laura Soriano, Marek Grzelczak, Mildred Quintana, Maurizio Prato
Summary: A straightforward protocol is proposed to covalently bond gold nanoparticles exclusively at the tips of single-walled carbon nanotubes. The attachment of non-functionalized gold nanoparticles onto the main nanotube body is prevented by the steric hindrance provided by a polymer and surfactant. These novel heterostructures show promising potential for applications in photonics and electronic devices.
Article
Mathematics, Applied
Stefano Turzi
Summary: The study investigates the effectiveness of the drift-diffusion model in random materials, showing that the key assumption for its validity is that the correlation lengths of randomly perturbed coefficients are much smaller than any other characteristic length of the problem. Additionally, the research examines how the effective drift and diffusion coefficients depend on randomness.
SIAM JOURNAL ON APPLIED MATHEMATICS
(2021)
Review
Chemistry, Multidisciplinary
Patrick W. Fritz, Ali Coskun
Summary: The development of silicon-based semiconductors led to the exploration of organic semiconductors, but there are still challenges in achieving efficient charge transfer. While the impact of molecular design is well understood, the influence of dimensionality remains an uncharted area that is crucial for practical utilization in (metal-)organic semiconductors.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Multidisciplinary Sciences
Jingyi Tian, Qi Ying Tan, Yutao Wang, Yihao Yang, Guanghui Yuan, Giorgio Adamo, Cesare Soci
Summary: The authors demonstrate a lithography-free, vertical-emitting, single-mode laser emitting in the green by using a few monolayers of perovskite quantum dots. This topological laser overcomes the limitations of low directionality and complex design requirements.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Alessandro Landi, Andrea Peluso, Alessandro Troisi
Summary: This study presents a new methodology to accurately predict the effects of external deformation on the charge transport properties of organic semiconductors. By investigating three prototypical materials, it was found that there is an order of magnitude difference in the intrinsic electro-mechanical response among organic semiconductors.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Tahereh Nematiaram, Daniele Padula, Alessandro Troisi
Summary: The study found that one-dimensional aggregates are rare in molecular crystals, emphasizing the need to go beyond simple low-dimensional models. By analyzing a large set of data, materials with potential technological applications and uncommon properties were identified. Practical guidelines for designing materials with interesting optical properties were provided through insights from the study and the associated searchable database.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Rex Manurung, Ping Li, Alessandro Troisi
Summary: A rapid method was developed to calculate electronic structure properties of large ensembles of conjugated polymer chains, applied to studying five polymers. Results showed that charge mobility properties of individual chains can be rationalized in terms of monomer properties and chain conformational flexibility. Potential use for high-throughput screening of conjugated polymers was also discussed.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Zhi-Wen Zhao, Omer H. Omar, Daniele Padula, Yun Geng, Alessandro Troisi
Summary: By analyzing a database of known organic semiconductors, suitable compounds for nonfullerene electron acceptors in organic solar cells were identified, leading to the discovery of around 30 lead compounds never considered before for organic photovoltaic applications. Modifying these compounds to enhance their solubility allowed for the exploration of completely new chemical families, providing a simple strategy for further experimental investigations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Xiaoyu Xie, Alessandro Troisi
Summary: This work proposes a method to combine multiconfigurational wavefunction calculations with reduced Hamiltonian to investigate the electronic structure of large clusters or fully periodic systems. By applying this method to prototypical SF materials, it is possible to study the coexistence of states with different natures (excitonic, charge-transfer, and multiexcitonic) in large or periodic systems and gain novel insights.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Multidisciplinary Sciences
Omer H. Omar, Tahereh Nematiaram, Alessandro Troisi, Daniele Padula
Summary: This study presents a data set of 48,182 organic semiconductors prepared through documented synthetic pathways and stable in solid state. The data set contains electronic properties relevant to organic materials research, and provides electronic wavefunctions for further analysis. The unbiased data set offers a great starting point for exploring new applications and gaining novel physical insights into known materials.
Article
Chemistry, Multidisciplinary
Yu Yang, Jingyuan Huang, Daniel Dornbusch, Guido Grundmeier, Karim Fahmy, Adrian Keller, David L. Cheung
Summary: Bacterial colonization of abiotic surfaces is important for public health, and understanding the interaction of adhesin proteins with different surfaces is crucial for preventing the spread of infectious diseases. In this study, a synthetic adhesin-like peptide, PAK128-144ox, derived from Pseudomonas aeruginosa, was found to have a higher affinity for hydrophobic surfaces and adsorption on hydrophobic surfaces led to an increase in alpha-helix content.
Article
Chemistry, Physical
Lei Shi, Xiaoyu Xie, Alessandro Troisi
Summary: This study explores methods to accelerate the calculation of rates for internal conversion and intersystem crossing processes in molecules. By reducing the number of modes included in the computation and studying the importance of different parameters and their accuracy, the results reproduce experimental trends and establish the feasibility and expected accuracy of computing nonradiative rates in the virtual screening of molecular materials.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Awatif Alruwaili, Goran M. M. Rashid, Victoria Sodre, James Mason, Zainab Rehman, Anjali K. Menakath, David Cheung, Steven P. Brown, Timothy D. H. Bugg
Summary: The breakdown pathways of lignin by soil microbes have the potential to be used for developing new routes for the production of renewable chemicals, but remain incompletely understood. By feeding β-C-13-labelled DHP lignin to Rhodococcus jostii RHA1, it was found that C-13 label was incorporated into metabolites such as oxalic acid, 4-hydroxyphenylacetic acid, and 4-hydroxy-3-methoxyphenylacetic acid, confirming their origin from lignin breakdown. The identification of glycolate oxidase enzyme and its role in the production of oxalic acid and 4-hydroxybenzoylformic acid provides insights into the pathways involved in lignin degradation.
RSC CHEMICAL BIOLOGY
(2023)
Review
Materials Science, Multidisciplinary
Omer H. Omar, Marcos del Cueto, Tahereh Nematiaram, Alessandro Troisi
Summary: This review provides a comprehensive overview of high-throughput virtual screening for organic electronics materials, covering methodological choices, properties computation, candidate generation, and interesting findings beyond top candidates. The field is dynamic and constantly evolving to adapt to changing landscapes of applications, methodologies, and datasets.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Physical
Maryam Reisjalali, J. Javier Burgos-Marmol, Rex Manurung, Alessandro Troisi
Summary: Molecular dynamics simulations were used to study a series of short oligomers based on diketopyrrolopyrrole (DPP), showing that the tendency for these materials to form aggregates is driven by the interaction between DPP fragments and modulated by other conjugated fragments. The main structural and electronic features of the oligomers are fairly similar above the glass transition temperature and at room temperature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Marcos del Cueto, Alessandro Troisi
Summary: The article discusses the impact of data acquisition bias on the effectiveness of machine learning in predicting new materials' performance based on existing experimental data. The concept of simulated research landscapes is introduced to quantify the benefits of using specific machine learning models, revealing a window of opportunity for accelerated discovery of new best-performing materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Ke Zhao, Omer H. Omar, Tahereh Nematiaram, Daniele Padula, Alessandro Troisi
Summary: A series of potential candidates for thermally activated delayed fluorescence (TADF) materials were identified through high-throughput virtual screening of a database of known molecular materials. Some novel chromophores that deviate from the current design rule for TADF materials were discovered among these candidates. These candidates could serve as promising lead compounds for exploring TADF materials.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Tahereh Nematiaram, Alessandro Troisi
MATERIALS HORIZONS
(2020)
Article
Chemistry, Physical
Kirsten Claridge, Daniele Padula, Alessandro Troisi
FARADAY DISCUSSIONS
(2020)
