Review
Energy & Fuels
Jin-Myung Choi, Jiye Han, Tushar Rane, Soyeon Kim, Ick Soo Kim, Il Jeon
Summary: This review discusses the fundamentals of utilizing SWCNTs in PSCs, including their characteristics as electron-transporting layer, hole-transporting layer, photoactive layer, and interfacial materials. It also presents strategies to improve PSCs performance through defect control and enhancement of electrical and morphological properties.
JOURNAL OF PHYSICS-ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Alisa R. Bogdanova, Dmitry V. Krasnikov, Eldar M. Khabushev, B. Javier A. A. Ramirez, Yakov E. Matyushkin, Albert G. Nasibulin
Summary: In this study, the effect of hydrogen on the growth of single-walled carbon nanotubes in the aerosol chemical vapor deposition process was investigated. It was shown that hydrogen inhibits the pyrolysis of ethylene, extending the synthesis parameter window. Three different regimes of hydrogen effect were distinguished: pyrolysis suppression at low concentrations, surface cleaning/activation promotion, and surface blockage/nanotube etching at high concentrations. This detailed study contributes to understanding the complex role of hydrogen and its impact on the synthesis of single-walled carbon nanotubes.
Article
Thermodynamics
Cen Zhang, Bo Tian, Cheng Tung Chong, Boning Ding, Luming Fan, Xin Chang, Simone Hochgreb
Summary: The effects of varying concentrations of ferrocene and thiophene on the synthesis of carbon nanotubes (CNT) in a floating catalyst, flame-based reaction system were studied. An optimum window of mass ratios m(S/Fe) for CNT production was identified as 0.1-2, with sulfur contributing to an improved production of CNTs in terms of number density and lengths.
COMBUSTION AND FLAME
(2022)
Article
Materials Science, Multidisciplinary
Yosuke Ishii, Midori Umakoshi, Kenta Kobayashi, Runa Kato, Ayar Al-zubaidi, Shinji Kawasaki
Summary: A new energy cycle, called the hydrogen iodide (HI) cycle, is proposed for the repetitive generation of solar hydrogen and battery power. The addition of single-walled carbon nanotubes (SWCNTs) enhances solar hydrogen generation from an HI solution by adsorbing byproduct iodine molecules. A zinc-iodine battery, using recovered I@SWCNTs and zinc metal, operates efficiently. The study demonstrates the capability of SWCNTs to effectively adsorb iodine molecules within the photocatalyst test cell.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Deyang Yu, Ruiqi Ku, Yangyang Hu, Yadong Wei, Cuancuan Zhu, Zhongli Liu, Guiling Zhang, Weiqi Li, Jianqun Yang, Xingji Li
Summary: In this study, the structure and electronic properties of puckered GeS nanotubes were investigated using first-principles density functional theory calculation. The results show that the GeS nanotubes, both armchair and zigzag, are semiconductor materials with an adjustable band gap. The band gap increases with the tube diameter and strain can induce interesting variations in the band gap. Furthermore, the elastic properties of the stable armchair GeS nanotubes were studied and their Young's modulus was calculated.
Article
Materials Science, Multidisciplinary
Ritu Verma, Neena Jaggi
Summary: This study investigates the effects of osmium and boron co-doping on hydrogen storage in carbon nanotubes using ab-initio calculations. The results show that osmium/boron co-doping enhances the hydrogen storage capacity, but an increase in boron atom concentration reduces the storage ability.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Applied
Ahmet Senocak, Victoria Ivanova, Asaithampi Ganesan, Darya Klyamer, Tamara Basova, Saad Makhseed, Erhan Demirbas, Mahmut Durmus
Summary: In this study, a sensor platform for the determination of hydrogen sulfide based on a new hybrid material was developed. The hybrid material consisted of single-walled carbon nanotubes functionalized with a novel cobalt phthalocyanine bearing pyrene substituents. The hybrid material showed good structural characteristics and exhibited selective detection of low concentrations of hydrogen sulfide in the presence of other interfering gases.
Article
Polymer Science
Sunwoo Kim, Woo-Jae Kim
Summary: This paper introduces the interaction between carbon nanotubes (CNTs) and gels, as well as gel chromatography-based CNT separation technologies. Gel chromatography has become an effective method for large-scale separation of metallic/semiconducting CNTs and single-chirality CNTs, taking advantage of the excellent properties of CNTs.
Article
Chemistry, Multidisciplinary
Ziying He, Zhexi Xiao, Hongjie Yue, Yaxin Jiang, Mingyu Zhao, Yukang Zhu, Chunhui Yu, Zhenxing Zhu, Feng Lu, Hairong Jiang, Chenxi Zhang, Fei Wei
Summary: Silicon-based anodes with single-walled carbon nanotubes (SWCNTs) network exhibit higher initial discharge capacity, higher initial Coulombic efficiency, exceptional cyclic stability, and higher lithium-ion diffusion coefficient compared to those with multiwalled carbon nanotubes (MWCNTs) network. The underlying mechanism behind this difference is elucidated through in situ Raman spectroscopy and theoretical analysis. It is determined that the more flexible SWCNTs and their stronger van der Waals forces enable better contact between SiOx@C and SWCNTs under large stress during cycling.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Min-Ken Li, Adnan Riaz, Martina Wederhake, Karin Fink, Avishek Saha, Simone Dehm, Xiaowei He, Friedrich Schoeppler, Manfred M. Kappes, Han Htoon, Valentin N. Popov, Stephen K. Doom, Tobias Hertel, Frank Hennrich, Ralph Krupke
Summary: This work demonstrates that electroluminescence excitation is selective towards neutral defect-state configurations with the lowest transition energy, which, combined with gate control, leads to high spectral purity.
Article
Chemistry, Physical
Gabrielle B. Novais, Mariana A. Dias, Adilson A. M. Santana, Thigna C. Batista, Maria N. Marques, Carlisson R. Melo, Ricardo L. C. Albuquerque Junior, Margarete Z. Gomes, Patricia Severino, Eliana B. Souto, Juliana C. Cardoso
Summary: This work focuses on the functionalization of SWCNTs and MWCNTs with two selected isoflavones and compares their physicochemical properties. Acidic treatment improved the dispersibility of both types of nanotubes, but SWCNTs still remained aggregated. However, MWCNTs showed increased dispersibility after acidic treatment. The functionalization with isoflavones was confirmed by improved dispersibility of the nanotubes.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Environmental
Ilya V. Novikov, Dmitry V. Krasnikov, Vlada S. Shestakova, Iurii P. Rogov, Veronika A. Dmitrieva, Anastasia E. Goldt, Tanja Kallio, Albert G. Nasibulin
Summary: In this study, the effect of hydrogen on the synthesis and properties of single-walled carbon nanotubes (SWCNTs) was investigated. The results showed that hydrogen had a significant impact on the yield and conductivity of SWCNTs at different temperatures.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Masaru Irita, Takahiro Yamamoto, Yoshikazu Homma
Summary: The study used photoluminescence spectroscopy to directly measure the chirality distributions of individual semiconducting SWCNTs, confirming the influence of chiral angles on the growth yield. When higher-yield chiralities are selected, the chiral angle distribution fits well with a model that incorporates the thermodynamic effect. These quantitative and statistical data provide new insights into the SWCNT growth mechanism and validate theoretical predictions.
Article
Materials Science, Multidisciplinary
Karolina Z. Milowska, Maciej Krzywiecki, Mike C. Payne, Dawid Janas
Summary: Carbon nanomaterials such as graphene and carbon nanotubes have attracted significant interest due to their extraordinary properties, with the potential to play a key role in future applications. The sensitivity of carbon nanostructures to chemical stimuli allows for enhanced charge propagation capabilities, as seen in the impact of bromine addition on the electrical and thermoelectric properties of single-walled carbon nanotube films. Experimental results show a two orders of magnitude enhancement in thermoelectric capabilities through sonication-assisted introduction of Br2 into the SWCNT network, with computational analyses revealing the dopant's influence on electronic and charge transport properties.
MATERIALS & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Alejandro Lopez-Moreno, Susana Ibanez, Sara Moreno-Da Silva, Luisa Ruiz-Gonzalez, Natalia Martin Sabanes, Eduardo Peris, Emilio M. Perez
Summary: Mechanically interlocked derivatives of carbon nanotubes (MINTs) are interesting and stable nanotube products. This study explores the encapsulation of single-walled carbon nanotubes within a palladium-based metallosquare, revealing the sensitivity of MINT formation to structural variations of the metallo-assemblies. The study also demonstrates the potential application expansion of MINTs through supramolecular coordination complexes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Multidisciplinary
Mauricio Chagas da Silva, Michael Lorke, Balint Aradi, Meisam Farzalipour Tabriz, Thomas Frauenheim, Angel Rubio, Dario Rocca, Peter Deak
Summary: Super cell models are commonly employed to calculate the electronic structure of local deviations from ideal periodicity. A correction scheme for artificially repeated charges is proposed and successfully tested for bulk and slab calculations, especially important in preventing spurious states in the vacuum.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Condensed Matter
Elham Khorasani, Thomas Frauenheim, Balint Aradi, Peter Deak
Summary: Under n-type and N-rich conditions, nitrogen interstitials (Ni) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) and act as very efficient compensating centers. The calculated photoluminescence (PL) of Ni agrees well with the position of an N-sensitive band, while the nitrogen vacancy (VN) is unlikely to exist in n-type samples.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Chemistry, Physical
Nir Goldman, Kyoung E. Kweon, Babak Sadigh, Tae Wook Heo, Rebecca K. Lindsey, C. Huy Pham, Laurence E. Fried, Balint Aradi, Kiel Holliday, Jason R. Jeffries, Brandon C. Wood
Summary: A rapid-screening approach has been developed for determining systematically improvable DFTB interaction potentials that can yield transferable models for a variety of conditions. The method leverages a recent reactive molecular dynamics force field and linear combinations of Chebyshev polynomials, allowing for efficient creation of multi-center representations with minimal initial DFT calculations. The workflow has been focused on TiH2 as a model system, demonstrating its ability to produce reliable DFTB models over a broad range of thermodynamic conditions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi, Balint Aradi, Thomas Frauenheim, Susan Koeppen
Summary: The reactive interaction of water with rutile remains a challenge to atomistic modeling techniques, but can be partly described by density functional tight binding. However, improvements are needed to accurately predict the low dissociation propensity of H2O. A reliable description of water surface reactivity is crucial for understanding the nonstoichiometric reconstruction of the Ti-rich (001) facet.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Matias Berdakin, German Soldano, Franco P. Bonafe, Varlamova Liubov, Balint Aradi, Thomas Frauenheim, Cristian G. Sanchez
Summary: The injection of plasmon-induced hot carriers in the Au-TiO2 system has been studied and it is found that pure electronic features contribute significantly to the stability of electron-hole separation, leading to photocatalytic dissociation.
Correction
Chemistry, Physical
B. Hourahine, B. Aradi, V. Blum, F. Bonafe, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. Jakowski, J. J. Kranz, C. Koehler, T. Kowalczyk, T. Kubar, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Rezac, C. G. Sanchez, M. Sternberg, M. Stohr, F. Stuckenberg, A. Tkatchenko, V. W. -Z. Yu, T. Frauenheim
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Ekaterina A. Shirokova, Alexey G. Razuvaev, Alexey Mayorov, Balint Aradi, Thomas Frauenheim, Stanislav K. Ignatov
Summary: The effect of hydrogen bond network isomerism on the thermodynamic functions and concentrations of water clusters in the gas phase was studied using various computational methods. The results showed that considering the orientational isomerism significantly affects the gas-phase concentrations of water clusters and the estimates of their binding enthalpy. This research highlights the importance of studying the structural and thermodynamic properties of water clusters for understanding the impact of hydrogen bond network isomerism.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Chemistry, Physical
Guozheng Fan, Adam McSloy, Balint Aradi, Chi-Yung Yam, Thomas Frauenheim
Summary: We have introduced a machine learning workflow to optimize electronic properties in the density functional tight binding method. By training basis function parameters or a spline model, two-center integrals can be generated and used to construct the Hamiltonian and overlap matrices. This approach significantly improves the electronic properties of molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
A. McSloy, G. Fan, W. Sun, C. Hoelzer, M. Friede, S. Ehlert, N. -E. Schuette, S. Grimme, T. Frauenheim, B. Aradi
Summary: Tight-binding approaches, such as Density Functional Tight-Binding (DFTB) and extended tight-binding schemes, enable efficient quantum mechanical simulations of large systems and long-time scales. They are derived from ab initio density functional theory with pragmatic approximations and empirical terms, striking a balance between speed and accuracy. Machine learning techniques can enhance their accuracy by tuning empirical parameters, especially when incorporating local environment information. The Tight-Binding Machine Learning Toolkit is an open-source framework that facilitates the implementation of these combined approaches, offering potential for various applications and demonstrating the functionality of the toolkit.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Balint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho
Summary: We accelerated the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) using the MAGMA linear algebra library. Our implementation addressed two major computational bottlenecks of DFTB ground-state calculations: the Hamiltonian matrix diagonalization and the density matrix construction. The code was tested on the SUMMIT IBM Power9 supercomputer and an in-house Intel Xeon computer, showing good performance and parallel scalability for carbon nanotubes, covalent organic frameworks, and water clusters.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Wenbo Sun, Guozheng Fan, Tammo van der Heide, Adam McSloy, Thomas Frauenheim, Balint Aradi
Summary: Density functional tight binding (DFTB) is a quantum chemical simulation method with low computational cost. A machine learning algorithm was introduced to optimize DFTB parameters, focusing on solids with defects. The trained model showed significant reduction in differences between DFTB and DFT, demonstrating the feasibility of the approach for simulating defective periodic systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Materials Science, Multidisciplinary
Tammo van der Heide, Balint Aradi, Ben Hourahine, Thomas Frauenheim, Thomas A. Niehaus
Summary: Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) restore the long-range decay of the electrostatic interaction in dielectric environments. This theoretical foundation has been generalized to include screened range-separated hybrids in the density functional tight-binding (DFTB) method, bringing improved accuracy and reduced computational cost. The implementation is valid for periodic boundary conditions and has been successfully demonstrated for different materials.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Physical
Van-Quan Vuong, Balint Aradi, Anders M. N. Niklasson, Qiang Cui, Stephan Irle
Summary: This study presents a multipole-extended DFTB method that takes into account atomic dipole and quadrupole interactions, resulting in improved accuracy. Benchmark results show promising improvements in describing noncovalent interactions, proton transfer barriers, and dipole moments.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Gorling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Summary: This paper provides an informal review and discussion on the history, present status, and future of density-functional theory (DFT) by 70 workers in the field. The format of a roundtable discussion allowed participants to express their views through 302 individual contributions to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper offers a comprehensive snapshot of DFT in 2022.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Computer Science, Interdisciplinary Applications
Laurence J. Kedward, Balint Aradi, Ondrej Certik, Milan Curcic, Sebastian Ehlert, Philipp Engel, Rohit Goswami, Michael Hirsch, Asdrubal Lozada-Blanco, Vincent Magnin, Arjen Markus, Emanuele Pagone, Ivan Pribec, Brad Richardson, Harris Snyder, John Urban, Jeremie Vandenplas
Summary: This article discusses the efforts made by a community of developers to modernize the Fortran ecosystem. It highlights the high-level features that make Fortran a good choice for scientists and engineers in the 21st century. The ongoing work includes the development of a standard library and package manager, fostering a welcoming online community, improving compiler support, and enhancing language features. The lessons learned can be applied to other contemporary programming languages, reducing the learning curve and increasing adoption of Fortran.
COMPUTING IN SCIENCE & ENGINEERING
(2022)
