Article
Chemistry, Physical
Daniel Vong, Tahereh Nematiaram, Makena A. Dettmann, Tucker L. Murrey, Lucas S. R. Cavalcante, Sadi M. Gurses, Dhanya Radhakrishnan, Luke L. Daemen, John E. Anthony, Kristie J. Koski, Coleman X. Kronawitter, Alessandro Troisi, Adam J. Moule
Summary: The study demonstrates that relying on calculations from only the Gamma-point instead of the full Brillouin zone may overestimate a in small molecule semiconductors by up to 28%. Additionally, mode analysis reveals that no single mode dominates the phonon spectrum, highlighting the need to develop design rules considering the full spectrum of phonon modes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Hirotoshi Sakaino, Stefan C. J. Meskers, E. W. Meijer, Ghislaine Vantomme
Summary: This study reports a new approach to design electroactive materials with charge transport properties, by polymerizing molecules with specific structures in their liquid-crystalline state to form nanoscale order while preserving charge transport capabilities.
CHEMICAL COMMUNICATIONS
(2022)
Review
Materials Science, Multidisciplinary
Peng Hu, Xuexia He, Hui Jiang
Summary: Organic semiconductors are attracting attention for their advantages such as low-temperature processing ability, low fabrication cost, and flexibility. Studying high charge carrier mobility organic semiconductors with a mobility higher than 10 cm(2) V-1 s(-1) is crucial for future commercial microelectronic applications. Progress in discovering novel organic molecules and improving device fabrication technology has led to some organic molecules breaking existing knowledge limitations and demonstrating very high mobilities.
Article
Chemistry, Multidisciplinary
Shengli Su, Pin Lv, Min Hu, Yuxi Zhang, Huiyu Yin, Yanqing Zhu, Junye Pan, Yulong Wang, Wangnan Li, Yaoguang Rong, Zhiliang Ku, Fuzhi Huang, Yi-Bing Cheng, Jianfeng Lu
Summary: The researchers designed and synthesized a new hole-transporting material to replace lithium bis(trifluoromethane)sulfonimide in the n-i-p structure, optimizing the efficiency and stability of metal halide perovskite solar cells.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Zhefeng Lu, Wei Dai, Xiaowei Gu, Yuming Diao, Dayong Liu, Huailiang Fu, Zhengchao Dong, Chonggui Zhong
Summary: Developing two-dimensional layered materials is important for nanoscale device applications. FeOX (X = F, Cl, Br, I) is a series of promising two-dimensional semiconductors with antiferromagnetism, anisotropic optical properties, and large carrier mobility, making them compelling materials for next-generation nanoscale photovoltaic devices.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Yadong Wei, Songsong Wang, Kaijuan Pang, Xiaodong Xu, Tolbert Kaner Ngeywo, Tao Ying, Jianqun Yang, Xingji Li, Weiqi Li, Yongyuan Jiang, Wei Quan Tian
Summary: Using first-principles calculations, this study predicts that group-VA binary monolayers have giant and broadband second harmonic generation properties, surpassing some popular nonlinear optical materials. The research demonstrates the potential application of these 2D materials in optoelectronic devices.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Engineering, Multidisciplinary
Tymofiy Gerasimov, Laura De Lorenzis
Summary: In this study, we address brittle fracture in anisotropic materials with two-fold and four-fold symmetric fracture toughness, developing two variational phase-field models based on regularizations by Focardi. The new second-order models do not require C1-continuity basis functions or mixed variational principles for finite element discretization, and outperform previously available fourth-order models for four-fold symmetric fracture toughness. The performance of the new models is evaluated through numerical examples simulating anisotropic fracture, and existence and uniqueness results for the phase-field solution under fixed displacements are provided.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Yuda Li, Qi Li, Xunchang Wang, Qingyao Fu, Ci Hu, Xianliang Qiu, Tianjin Li, Feng Wang
Summary: The study reveals the detrimental effect of secondary doping on the application efficiency of solar cells, but proposes a simple and powerful dialysis treatment to solve discontinuities and enhance device performance.
Article
Materials Science, Multidisciplinary
Fuming Wu, Yixuan Liu, Jun Zhang, Xiangxiang Li, Hui Yang, Wenping Hu
Summary: In this study, high-mobility stretchable semiconducting blend films were prepared by blending a polymer semiconductor with an elastomer. The resulting blend films have low crystallinity and high aggregation degree, resulting in high stretchability and high mobility. The fully stretchable organic transistors exhibit high hole maximum mobilities at various strains and show high mechanical robustness during repeated stretching-releasing cycles.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Physical
D. Kneppe, F. Talnack, B. K. Boroujeni, C. Teixeira da Rocha, M. Hoepner, A. Tahn, S. C. B. Mannsfeld, F. Ellinger, K. Leo, H. Kleemann
Summary: The study presents the first solution-processed vertical organic field-effect transistor with good on-state performance comparable to vacuum-processed VOFETs. Different crystal morphologies were examined for their influence on transistor performance using solution-based deposition methods. The solution-processed VOFETs show promising characteristics in terms of transconductance and mobility, but exhibit unfavorable off-state current and hysteresis compared to small molecule-based VOFETs. Further research and optimization of semiconductor materials and interfaces are necessary to qualify solution-processed VOFETs for commercial applications.
MATERIALS TODAY ENERGY
(2021)
Article
Chemistry, Physical
Huipeng Ma, Feng Lin, Shibo Cheng, Jin-Dou Huang
Summary: In this study, the electronic structures and conducting properties of BN-embedded perylene diimides (B2N2-PDIs) were systematically investigated. The substitution of C-C units with B-N units in the pi-electron core was found to significantly affect the reorganization energies, ionization potential, and electron affinity of the PDIs. It was also revealed that B2N2-PDIs have the potential to be developed as high-efficiency n-type organic semiconductor materials. Additionally, the three-dimensional angular resolution anisotropic mobility of 6-CH, 6-EH, and 6-DIPP was simulated for the first time, and their charge carrier-transport properties were characterized.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yanyong Wang, Patrick Rinke, Xinguo Ren
Summary: A self-energy approach beyond the Hedin's GW approximation is presented and benchmarked, showing superior performance. The addition of the full second-order self-energy (FSOS-W) contribution allows for a first-order vertex correction to GW and exhibits better scaling with system size for small- to medium-sized molecules. In specific cases, this approach outperforms traditional methods in accuracy and results.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Materials Science, Multidisciplinary
Huabing Shu
Summary: In this study, the electronic, carrier transport, and optical properties of monolayer and bilayer titanium trisulfide were explored using first-principles calculations. The results showed that they are direct bandgap semiconductors with high charge carrier mobility and significant in-plane anisotropy. Additionally, the optical absorptions in these materials exhibit significant anisotropy over a broad spectral range.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Arulmozhi Velusamy, Yung-Chi Yang, Chia-Chi Lin, Shakil N. Afraj, Kexing Jiang, Peng-Sheng Chen, Shueh-Lin Yau, Itaru Osaka, Shih-Huang Tung, Ming-Chou Chen, Cheng-Liang Liu
Summary: Two solution-processable organic semiconductors, DFPT-DTTR and DFPbT-DTTR, were developed and investigated for their optical, electrochemical, microstructural, and electrical properties. Compound 1 exhibits higher mobility compared to compound 2 due to its larger and interconnected crystalline morphologies, decreased pi-pi stacking distance, and less steric hindrance in its molecular structure.
ADVANCED ELECTRONIC MATERIALS
(2022)
Article
Mathematics, Interdisciplinary Applications
Emmanuel Oluseye Adeyefa, Ezekiel Olaoluwa Omole, Ali Shokri, Shao-Wen Yao
Summary: A Hermite fitted block integrator (HFBI) was developed and analyzed for solving second-order anisotropic elliptic partial differential equations (PDEs). The HFBI showed convergence order of eight, stability, and accuracy when applied to obtain approximate solutions for the PDEs. Comparisons with other existing methods validated the competitiveness of the proposed HFBI.
FRACTAL AND FRACTIONAL
(2022)
Article
Chemistry, Multidisciplinary
Paolo Della Sala, Rocco del Regno, Amedeo Capobianco, Veronica Iuliano, Carmen Talotta, Silvano Geremia, Neal Hickey, Placido Neri, Carmine Gaeta
Summary: The confused-prism[5]arene macrocycle (c-PrS[5](Me)) displays conformational adaptive behavior in the presence of ammonium guests, leading to a reversal of planar chirality and stereoselective directional threading. Directional axles also induce the formation of homochiral (pR)(5)-c-PrS[5](Me) pseudorotaxanes with up/down stereoisomers.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Roberto Centore, Assunta D'Amato, Giorgio Della Sala, Mariangela Di Donato, Alessandro Landi, Carla Manfredi, Andrea Peluso
Summary: A compound with high photoacidity was found to promote acetalization of aldehydes under near-UV irradiation, possibly due to its ability to form a long living species. Computational analysis also revealed a special correlation between the excited state and the triplet state, which could facilitate photocatalytic reactions.
Article
Chemistry, Inorganic & Nuclear
Maria Strianese, Gerard Joseph D'Auria, Marina Lamberti, Alessandro Landi, Andrea Peluso, Antonio Varriale, Sabato D'Auria, Claudio Pellecchia
Summary: In this study, we used various spectroscopic techniques to investigate the interaction pathway between a newly synthesized family of zinc complexes and HS-. Computational analysis on the TD-DFT level revealed the fluorescence properties of these complexes and their different responses to HS-. Time-resolved fluorescence experiments demonstrated the potential of these systems to be used as HS- fluorescent sensors.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Francesco Ambrosio, Amedeo Capobianco, Alessandro Landi, Teodoro Pizza, Andrea Peluso
Summary: The mechanism of toluene nitration by NO2BF4 in dichloromethane solution was investigated using advanced ab initio MD simulations. The simulations included the effects of both the solvent and the counterion at a full quantum mechanical level. The results indicate that a single electron transfer step occurs rapidly after the reactants are accommodated in a common solvation shell, preceding the formation of the sigma-complex. These findings suggest that the regioselectivity of the reaction is spin-density driven and that a thin mechanism based on reaction intermediates and transition states can describe aromatic nitration appropriately.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Alessandro Landi, Maryam Reisjalali, Joshua D. Elliott, Micaela Matta, Paola Carbone, Alessandro Troisi
Summary: In organic polymeric materials with mixed ionic and electronic conduction, the dynamics of the polymer chain cannot be accurately described with a model including only fixed point charges. A scheme based on the combination of MD and QM/MM was constructed to evaluate the classical dynamics of polymer, water, and ions, while allowing the excess charge of the polymer chains to rearrange following the external electrostatic potential. The results indicate the importance of capturing the correlated motions of excess charge and ions in order to understand the phenomenology of these materials.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Editorial Material
Chemistry, Physical
Roberto Centore, Assunta D'Amato, Giorgio Della Sala, Mariangela Di Donato, Alessandro Landi, Carla Manfredi, Andrea Peluso
Summary: It is shown that 4-methyl-7-(4-nitrophenyl)-triazolo[3,2-c]triazole exhibits a high photoacidity and promotes acetalization of aldehydes under irradiation by a near-UV low power LED. Time dependent transient absorption spectroscopy reveals a series of stimulated emission signals related to photo-tautomerization and formation of the deprotonated species, followed by a long living species possibly in the lowest energy triplet state. Computational analyses confirm the strong photoacidity of the molecule in all its tautomeric forms and suggest a fast singlet-triplet transition leading to a long living species able to photocatalyze chemical reactions.
Article
Chemistry, Multidisciplinary
Emmanuele Parisi, Fabio Borbone, Antonio Carella, Stefano Lettieri, Amedeo Capobianco, Andrea Peluso, Roberto Centore
Summary: Imines obtained by condensation of 4-hydroxybenzohydrazide with carbonyl compounds have a remarkable tendency to crystallize in acentric and polar space groups. Extensive study of imines obtained by condensation with aromatic aldehydes showed that 47% of the crystal structures in this class of compounds exhibit acentric phases, which is significantly higher than the 22% frequency in the Cambridge Structural Database. The presence of complex chains of H-bonded molecules and strong transverse bond dipole moments contribute to the high success in achieving acentric and polar structures in this class of compounds.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Francesco Ambrosio, Julia Wiktor, Alessandro Landi, Andrea Peluso
Summary: The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is examined. The calculated band gaps are in agreement with the GW method but at a lower computational cost. The impact of these results on the transport properties of acene crystals is discussed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Analytical
Maria Strianese, Giovanni Ferrara, Viktoriia Vykhovanets, Naym Blal, Daniela Guarnieri, Alessandro Landi, Marina Lamberti, Andrea Peluso, Claudio Pellecchia
Summary: In this study, a new family of fluorescent zinc complexes with extended pi-conjugated systems was synthesized and characterized. The complexes were investigated for their potential use in high-performance H2S sensing devices. The immobilization of the complexes into a polymeric matrix for solid-state portable devices was also explored. The results demonstrated that the complexes could be successfully applied in fast, simple, and cost-effective H2S sensing devices.
Article
Chemistry, Physical
Yaling Ke, Jan Dvorak, Martin Cizek, Raffaele Borrelli, Michael Thoss
Summary: In this study, the mechanisms of current-induced bond rupture were analyzed using a new method, and the results showed the significant influence of vibronic coupling between different electronic states of the charged molecule on the dissociation rate at low bias voltages.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Maxim F. Gelin, Raffaele Borrelli
Summary: In this study, the effects of thermal light-matter interaction on the dynamics of photo-induced electronic transitions in molecules were investigated using a novel first principles approach based on thermo-field dynamics. The results showed that continuous interaction with thermal radiation field creates a mixed ensemble of electronic/excitonic systems that can sustain coherent oscillations for relatively long times. These findings are particularly important for understanding electronic transitions induced by sunlight excitation. Analytical results based on time-dependent perturbation theory supported the numerical simulations and provided a simple interpretation of the time evolution of quantum observables.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Anna Leo, Francesco Ambrosio, Alessandro Landi, Andrea Peluso
Summary: By applying a recently proposed theoretical model, researchers have successfully calculated electron transfer rates in tetrahydrofuran solution for different donor-acceptor pairs based on fundamental principles. Their method incorporates tunneling effects and classical treatment of solvent motion, enabling accurate determination of rate constants and their temperature dependence, even for highly exergonic reactions where Marcus' theory typically fails.
CHEMISTRY-SWITZERLAND
(2023)
