Article
Chemistry, Multidisciplinary
Suryoday Prodhan, Rex Manurung, Alessandro Troisi
Summary: A model reduction scheme is proposed to compute intra-chain charge-carrier mobility from the monomer sequence in polymer semiconductors. The scheme can be combined with any quantum dynamics approach and assumes transport through incoherent hopping events between states of different degrees of delocalization. The correlation between charge localization characteristics and charge mobility is quantitatively established using 28 realistic polymers, providing insights into the relationship between inter-monomer coupling and mobility.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Julie Euvrard, Oki Gunawan, Antoine Kahn, Barry P. Rand
Summary: This study investigates the interplay between structural order and transport in organic semiconductors and reveals that transport in polycrystalline orthorhombic rubrene is limited by energy barriers at grain boundaries, with a gradual transition from band-like to hopping transport with increasing disorder.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Physics, Applied
F. Yang, X. Zhang, B. Yan, J. Lin, L. Liu, L. Tang, F. Wang, Y. Li
Summary: Environmental issues and energy crisis pose significant challenges in the present world. Thermoelectric (TE) materials, as a green energy source, are receiving extensive attention due to their ability to convert waste heat into electricity. In our study, we employed the master equation (ME) method to investigate the charge transport characteristics in organic materials under nonlinear temperature distributions. The analysis of Seebeck coefficient under different temperature distributions, considering factors like temperature, reorganization energy, and energetic disorder strength, showed distinct performances when the reorganization energy varied. Our research provides insights into the TE properties of organic materials and contributes to the advancement of TE device applications.
MODERN PHYSICS LETTERS B
(2023)
Article
Materials Science, Multidisciplinary
Ravindranadh Bobbili
Summary: The study suggests using machine learning models to predict the glass forming ability of BMGs, and compares the accuracies of different models. The results show that the XGB model is more efficient than the ANN model, with higher accuracy and precision. The study also finds that characteristic temperature plays a significant role in understanding the glass formation of alloys.
Article
Nanoscience & Nanotechnology
Paula Gomez, Stamatis Georgakopoulos, Miriam Mas-Montoya, Jesus Cerda, Jose Perez, Enrique Orti, Juan Arago, David Curiel
Summary: Molecular organization is crucial in determining the intermolecular interactions that govern charge transport in organic semiconductors. By strategically inducing or preventing hydrogen bonding in pyrrole-based molecules, researchers demonstrated improved stability and thermal robustness, as well as enhanced charge transport properties.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Jianhui Li, Zhuoting Ji, Aihua He, Haichang Zhang
Summary: In this study, a new organic semiconductor FDPP with a good core structure and aggregation is synthesized and characterized, exhibiting high performance.
FRONTIERS IN CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Akashdeep Nath, Vikas Kumar, Ayushi Shukla, Hirendra Nath Ghosh, Sukhendu Mandal
Summary: We provide evidence of photoinduced through-space intervalence charge transfer (IVCT) between two redox-active pairs in metal-organic frameworks and show that the extent of charge transfer varies with their molecular separation. Two similar MOFs [Co-2(NDC)(2)(DPTTZ)(2)]. DPTTZ. DMF, 1 and [Co-2(BDC)(2)(DPTTZ)(2)]. DMF, 2 were studied, with a difference of approximately 1 Å in the intra-dimer distance of redox-active DPTTZ ligands. Spectroelectrochemical study detected the formation of IVCT band at the near-infrared region in both MOFs. Transient spectroscopy revealed faster charge separation and recombination when the intra-dimer distance was shorter (in MOF 2) due to stronger electronic coupling. IVCT extent was quantified by charge transfer integral calculation and optical pump terahertz probe spectroscopy, with MOF 2 showing three times higher carrier mobility due to a shorter inter-DPTTZ distance compared to MOF 1. These findings reveal a more localized aspect of through-space IVCT between cofacially arranged redox-active pairs in a three-dimensional framework.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
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, Multidisciplinary
Riccardo Mobili, Sonia La Cognata, Marcello Monteleone, Mariagiulia Longo, Alessio Fuoco, Stefano A. Serapian, Barbara Vigani, Chiara Milanese, Donatella Armentano, Johannes C. Jansen, Valeria Amendola
Summary: The synthesis and characterization of a novel film-forming organic cage and its smaller analogue were described. The small cage produced single crystals suitable for X-ray diffraction studies, while the large cage formed a dense film. The remarkable film-forming properties enabled the latter cage to be solution processed into transparent thin-layer films and mechanically stable self-standing membranes.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Jaroslav Bartak, Jiri Malek, Kushal Bagchi, M. D. Ediger, Yuhui Li, Lian Yu
Summary: The study monitored the temporal evolution of nanoholes in amorphous selenium with atomic force microscopy, and found that the surface diffusion coefficient can be used to predict surface crystallization rates in chemically diverse materials.
JOURNAL OF CHEMICAL PHYSICS
(2021)
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
Agriculture, Multidisciplinary
Xue-Chao Song, Nicola Dreolin, Tito Damiani, Elena Canellas, Cristina Nerin
Summary: This study experimentally derived the traveling wave collision cross section in nitrogen values of over 400 chemicals in food contact materials and developed a prediction model for collision cross section (CCS) based on these values and molecular descriptors. The model improved the identification confidence of oligomers and discussed the challenges and opportunities of current machine-learning models on CCS prediction.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Hao-Wen Cheng, Song Zhang, Lukas Michalek, Xiaozhou Ji, Shaochuan Luo, Christopher B. Cooper, Huaxin Gong, Shayla Nikzad, Jerika A. Chiong, Yilei Wu, Yu Zheng, Qianhe Liu, Donglai Zhong, Yusheng Lei, Yoko Tomo, Kung-Hwa Wei, Dongshan Zhou, Jeffrey B-H Tok, Zhenan Bao
Summary: This research presents an approach to improve the stretchability of polymer semiconductors by incorporating triacetin (TA) into high-mobility conjugated polymers. The study demonstrates that TA molecules increase the stretchability of a high-mobility semiconducting polymer while maintaining its charge carrier mobility. The influences of TA additive, including changes in the glass transition temperature, modulus, and chain aggregations of the polymer, were further characterized. The research also demonstrates the applicability of this approach in improving the stretchability of various semiconducting polymers.
ACS MATERIALS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Hang Wang, Hao Lu, Ya-Nan Chen, Guangliu Ran, Andong Zhang, Dawei Li, Na Yu, Zhe Zhang, Yahui Liu, Xinjun Xu, Wenkai Zhang, Qinye Bao, Zheng Tang, Zhishan Bo
Summary: Three regioregular benzodithiophene-based donor-donor (D-D)-type polymers were designed, synthesized, and used in organic solar cells (OSCs), with one of them, PBDTT1Cl, demonstrating superior performance in terms of power conversion efficiency, charge mobility, and nonradiative energy loss.
ADVANCED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Roman Rudenko, Olena Voitsihovska, Alexander Abakumov, Igor Bychko, Oleksandr Selyshchev, Dietrich R. T. Zahn, Volodymyr Poroshin
Summary: This paper presents the first study on the Hall effect in the Efros-Shklovskii variable range hopping conduction regime in free-standing reduced graphene oxide paper (RGOP). The results show that the temperature dependence of the Hall mobility in RGOP is consistent with the Hall effect theory for hopping conduction in disordered semiconductors. The main contribution to the Hall effect in RGOP comes from the variable range hopping conduction channel, even at room temperature. Additionally, it is found that the Hall effect in RGO can have both positive and negative signs, and the reduction of disorder and increase in the sp(2)-carbon fraction enhance the hopping Hall mobility of charge carriers.
