Article
Chemistry, Physical
Parsa Habibi, Tijin H. G. Saji, Thijs J. H. Vlugt, Othonas A. Moultos, Poulumi Dey
Summary: This study investigates the effect of lithium dopants on H-2 dissociation on borophene-hydride and striped-borophene using density functional theory and nudged elastic band calculations. The results show that tuning the lithium loading can increase the reversibility and rate of dehydrogenation, and lithium doping can significantly alter the H-2 chemisorption properties of the materials.
APPLIED SURFACE SCIENCE
(2022)
Article
Energy & Fuels
Kabelo Ledwaba, Sina Karimzadeh, Tien-Chien Jen
Summary: This study investigates the effect of Yttrium (Y) doping on hydrogen storage in beta(12)-Borophene using first-principles density functional calculations. The results indicate that Y@Borophene exhibits thermodynamically stable and exothermic hydrogen adsorption, and can bind up to six hydrogen molecules with acceptable adsorption energy range. The electronic properties analysis shows charge transfer from Y atom to boron atoms and from hydrogens to Y atom, indicating the potential of hydrogen adsorption capability. Molecular dynamic simulation results confirm great H-2 desorption performance in the ambient temperature. Overall, this theoretical study presents Y@Borophene as a prospective material for hydrogen storage system.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Nanoscience & Nanotechnology
Parsa Habibi, Thijs J. H. Vlugt, Poulumi Dey, Othonas A. Moultos
Summary: Two-dimensional boron-based materials decorated with Li, Na, and K are investigated for H-2 storage, with Li-decorated structures showing the highest theoretical gravimetric density of 8.3 wt % H-2. Molecular dynamics simulations demonstrate the stability of Li-decorated structures and H-2 desorption behavior at different temperatures, suggesting the promising potential of Li-decorated 2D B2O as a reversible H-2 storage material.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Biochemistry & Molecular Biology
Shirin Sabokdast, Ashkan Horri, Yavar T. Azar, Maryam Momeni, Mohammad Bagher Tavakoli
Summary: This computational study investigates the electronic properties of DNA nucleobases on chi(3) borophene, finding that borophene has strong potential in adsorption of DNA molecules and can change electrical conductivity.
BIOELECTROCHEMISTRY
(2021)
Article
Engineering, Electrical & Electronic
Nevin Tasaltin, Cihat Tasaltin, Saliha Gungor, Selcan Karakus, Ilke Gurol, Murat Teker
Summary: This study prepared Borophene and PANI:Borophene nanocomposite using a low cost and simple sonication method, with the PANI:Borophene nanocomposite-based sensor showing impressive selectivity and rapid detection capabilities for volatile organic compounds, especially ethanol.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Chemistry, Physical
Wenjun Tang, Haiyuan Chen, Yuanzhang Su, Xiaobin Niu
Summary: To enhance the stability of honeycomb borophene (hc-B), computational screening of two-dimensional substrates is performed to find 8 new candidates with improved stability while maintaining the integrity of hc-B. The strong interactions between hc-B and the substrates, confirmed by large binding energy and charge transfer, play a critical role in stability enhancement. Additionally, the potential energy surface restricts the preferential migration pathway of boron atoms on the substrates, benefiting the epitaxial growth of hc-B. The results suggest that 2D layered substrates are promising for stabilizing and growing planar hc-B structure, facilitating its applications in the 2D field.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xi-Hao Chen, Ji-Wen Li, Qi Wu, Yuebin Tan, Shuang Yuan, Peng Gao, Guang-Yu Zhu
Summary: Numerical investigations and simulations have shown that boron-based two-dimensional materials decorated with functional groups NLi4 exhibit strong mechanical and thermal stability, which can effectively enhance hydrogen storage capacity. The dominant hydrogen-attachment mechanisms are electrostatic forces and van der Waals interactions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Yafei Zhang, Pingping Liu
Summary: The hydrogen storage properties of NLi4 decorated beta(12)-borophene were investigated using density functional calculations. NLi4 can stably anchor on the surface of beta(12)-borophene due to its strong binding energy. The decorated material shows high hydrogen uptake density and ideal adsorption energy, surpassing the target set by the U.S. Department of Energy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Green & Sustainable Science & Technology
K. Ledwaba, S. Karimzadeh, T. -C. Jen
Summary: The growing demand for energy and the need to reduce carbon footprint have led to the exploration of green hydrogen as an alternative to fossil fuels. Solid-state hydrogen storage, which offers advantages in safety and energy density, is being researched as a potential solution. Borophene, a two-dimensional material, shows promise in hydrogen storage due to its unique properties, but there are still challenges to overcome before it can be used commercially.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Chemistry, Multidisciplinary
Pietro Biasin, Mandana Safari, Elena Ghidorsi, Stefania Baronio, Mattia Scardamaglia, Alexei Preobrajenski, Stefano de Gironcoli, Stefano Baroni, Erik Vesselli
Summary: The recent interest in 2D boron polymorphs has raised debates on the stability of honeycomb phases, but the synthesis of stable, single, and homogeneous 2D boron phases remains a challenge. The difference in electronic configuration between boron and carbon leads to the formation of multi-center covalent bonds, making it difficult to achieve homogeneous single phases. In this study, evidence is provided for the reversible formation of well-ordered honeycomb borophane through hydrogenation of the honeycomb boron phase on Al(111) substrate.
Article
Chemistry, Physical
I Cabria, A. Lebon, M. B. Torres, L. J. Gallego, A. Vega
Summary: The study demonstrates that narrow Li-decorated slit pores in borophene have good volumetric hydrogen storage capacity at low temperatures, making them optimal for hydrogen storage in applications at low temperatures. Comparisons with corresponding results from pristine graphene slit pores were also conducted.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Yunjae Park, Yong Wang, Vladislav Gladkikh, Daniel Hedman, Xiao Kong, Feng Ding
Summary: In this study, the thermodynamic properties of two-dimensional boron materials were explored through DFT and Monte Carlo simulations. New phases of borophene were discovered, including a glass state, liquid borophene, and borophene with large holes. A phase diagram of borophene was constructed to guide future experiments at high temperatures.
NANOSCALE HORIZONS
(2023)
Article
Energy & Fuels
Konstantin S. Grishakov, Konstantin P. Katin, Alexey I. Kochaev, Savas Kaya, Margarita A. Gimaldinova, Mikhail M. Maslov
Summary: The study investigated hydrogen adsorption on a covalently bonded bilayer borophene-graphene heterostructure decorated with Pt, Ni, Ag, and Cu atoms. It was found that the Cu-decorated heterostructure exhibited good catalytic activity for the hydrogen evolution reaction, but was unstable under compression.
Article
Chemistry, Physical
Yuan Chang, Jiaxu Liu, Hongsheng Liu, Yong-Wei Zhang, Junfeng Gao, Jijun Zhao
Summary: Bilayer borophene, which has a flat surface and excellent conductivity, can be intercalated by metal atoms to modify its properties. This study proposes a new 2D structure, sandwiched B/TM/B, with TM atoms inserted into bilayer borophene, which exhibits stability and is promising for electrocatalytic hydrogen evolution reaction.
ADVANCED ENERGY MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yaser Abdi, Ali Mazaheri, Soheil Hajibaba, Sara Darbari, Seyed Javad Rezvani, Andrea Di Cicco, Francesco Paparoni, Reza Rahighi, Somayeh Gholipour, Alimorad Rashidi, Mahdi Malekshahi Byranvand, Michael Saliba
Summary: This study introduces a new two-dimensional borophene-based supercapacitor that is produced using a chemical vapor deposition method. The results show that this supercapacitor has a high specific capacity and outperforms previous boron-based supercapacitors as well as other two-dimensional materials in terms of electrochemical performance.
ACS MATERIALS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
F. J. Dominguez-Gutierrez, U. von Toussaint
JOURNAL OF NUCLEAR MATERIALS
(2020)
Article
Chemistry, Physical
C. Martinez-Flores, F. J. Dominguez-Gutierrez, R. Cabrera-Trujillo
RADIATION PHYSICS AND CHEMISTRY
(2020)
Correction
Multidisciplinary Sciences
F. Bedoya, J. P. Allain, F. J. Dominguez-Gutierrez, P. S. Krstic
SCIENTIFIC REPORTS
(2020)
Article
Chemistry, Physical
F. J. Dominguez-Gutierrez, C. Martinez-Flores, P. S. Krstic, R. Cabrera-Trujillo, U. von Toussaint
Summary: The study investigates the formation of C18H and C18H2 by irradiating a cyclo[18]carbon molecule with atomic and molecular hydrogen at impact energy in the range of 0.5-25 eV. Results show that the formation of C18H molecules is likely to occur upon irradiation by H atoms at lower energies and by H2 molecules at higher energies, while the formation of C18H2 molecules is only observed at a specific energy level. The absorption of hydrogen is more prone in atomic hydrogen atmosphere compared to molecular hydrogen atmosphere, with differences in the likelihood of physical absorption for atomic and molecular projectiles.
RADIATION PHYSICS AND CHEMISTRY
(2021)
Article
Computer Science, Interdisciplinary Applications
Udo von Toussaint, F. J. Dominguez-Gutierrez, Michele Compostella, Markus Rampp
Summary: The article presents a workflow for identifying and classifying defects in crystalline structures, using descriptive vectors and classification methods to address the challenges of recognition and classification. The method is validated on an iron sample, demonstrating its effectiveness in defect analysis in crystalline materials.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
F. J. Dominguez-Gutierrez, J. Byggmastar, K. Nordlund, F. Djurabekova, U. von Toussaint
Summary: This study used classical molecular dynamics simulations to investigate the damage in crystalline molybdenum material samples caused by neutron bombardment. The results showed that the formation of Frenkel pairs followed a sublinear scaling law with increasing PKA energy, indicating the advantages and limits of utilizing machine learning-based potentials for MD simulations.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
Article
Chemistry, Physical
Halima Said, Michal Novotny, Ivan Cernusak, Tomas Bucko
Summary: The study shows that in systems with sub-monolayer Cs coverages, the mobility and ionicity of adatoms decrease with increasing Cs coverage. In multilayer depositions, cesium forms two phases with distinct properties, with the work function being almost unaffected by the presence of Mo.
APPLIED SURFACE SCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Barbora Venosova, Ingrid Jelemenska, Jozef Kozisek, Peter Rapta, Michal Zalibera, Michal Novotny, Vladimir B. Arion, Lukas Bucinsky
Summary: Two 15-membered octaazamacrocyclic nickel(II) complexes were investigated by theoretical methods to elucidate their affinity towards binding and reducing CO2. It was found that in the [NiLH] complex, the central atom is reduced to Ni-0 and/or Ni-I, enabling it to bind CO2 via a single sigma bond. Additionally, the two-electron reduced (3)[NiL](2-) species also shows an affinity towards CO2.
Article
Nanoscience & Nanotechnology
F. J. Dominguez-Gutierrez, S. Papanikolaou, A. Esfandiarpour, P. Sobkowicz, M. Alava
Summary: The study investigates the effects of high temperature on the mechanical deformation properties of single crystalline Mo under nanoindentation, revealing that temperature increase changes dislocation densities, mechanisms, atomic displacements, and hardness. The characteristic formation of [001] dislocation junctions and high-temperature stability may be responsible for the persistent thermomechanical stability of Mo, contrasting with other BCC metals.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Instruments & Instrumentation
F. J. Dominguez-Gutierrez
Summary: In this study, the formation damage in [111] crystalline W caused by neutron bombardment under extreme temperature conditions is investigated using molecular dynamics simulations and defect analysis tools. The results show that the production of Frenkel pairs increases with temperature.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
(2022)
Review
Chemistry, Physical
Karol Frydrych, Kamran Karimi, Michal Pecelerowicz, Rene Alvarez, Francesco Javier Dominguez-Gutierrez, Fabrizio Rovaris, Stefanos Papanikolaou
Summary: The design and development of novel materials with excellent mechanical properties often utilize classification and regression methods in mechanical deformation simulations or experiments. The application of materials informatics on large data can expedite materials discovery and deepen understanding of materials behavior. This review focuses on advances in the intersection of data science with mechanical deformation simulations and experiments, particularly in the study of metals and alloys.
Article
Chemistry, Multidisciplinary
Michal Novotny, Matus Dubecky, Frantisek Karlicky
Summary: This paper investigates the accuracy of different DFT-based computational approaches in calculating the equilibrium lattice constants and exfoliation energy of hexagonal boron nitride (h-BN). The results are compared with experiments and reference QMC calculations to evaluate the accuracy of these computational methods.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Materials Science, Multidisciplinary
K. Mulewska, F. J. Dominguez-Gutierrez, D. Kalita, J. Byggmaestar, G. Y. Wei, W. Chrominski, S. Papanikolaou, M. J. Alava, L. Kurpaska, J. Jagielski
Summary: In this study, the nanomechanical behavior of high-purity iron samples under self-irradiation conditions is investigated through both experimental and simulation approaches. The results from experiments and simulations demonstrate that the irradiated samples exhibit higher hardness and require larger load for plastic deformation.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Luigi Cigarini, Michal Novotny, Frantisek Karlicky
Summary: By utilizing simple structural models and density functional theory, this study investigates the influence of stacking mismatches on hexagonal boron nitride nanostructures, allowing for the extraction of composition information about differently stacked variants through experimental techniques such as infrared spectroscopy. The results are obtained through various functional and pseudopotential approximations, demonstrating the applicability of effective dielectric models in analyzing the vibrational structure of layered materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Nuclear Science & Technology
F. J. Dominguez-Gutierrez, J. Byggmastar, K. Nordlund, F. Djurabekova, U. von Toussaint
NUCLEAR MATERIALS AND ENERGY
(2020)
Article
Materials Science, Multidisciplinary
Mengjiao Dong, Liyun Liao, Chensheng Li, Yingxiao Mu, Yanping Huo, Zhong-Min Su, Fushun Liang
Summary: This study investigates the influence of the polarity of polymer matrices on persistent room-temperature phosphorescence (pRTP). It is discovered that intense phosphorescence emission can be achieved in highly polar matrices such as polyacrylic acid (PAA). The dipole-dipole interaction between the polar fluorophore and polar matrix is proposed to stabilize the excited state and facilitate the generation of efficient room-temperature phosphorescence emissions.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Han-Jiang Yang, Weijia Xiang, Xiangzhou Zhang, Jin-Yun Wang, Liang-Jin Xu, Zhong-Ning Chen
Summary: This article reports a 2D copper(I)-based cluster material for X-ray imaging, which exhibits ultra-high spatial resolution, high photoluminescence efficiency, and low detection limit. The material shows excellent linear response to X-ray dose rates and light output, and has the best spatial resolution among reported lead-free metal halide hybrids.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Review
Materials Science, Multidisciplinary
Taek Joon Kim, Sang-hun Lee, Dayeong Kwon, Jinsoo Joo
Summary: Donor-acceptor heterostructures using organic-inorganic halide perovskites, two-dimensional transition metal dichalcogenides, pi-conjugated organic small/macro molecules, and quantum dots are promising platforms for exciton-based photonics and optoelectronics. Hetero-interlayer excitons and hetero-intermolecular excitons formed through optical and/or electrical charge transfer in various heterostructures are important quasi-particles for light emission, detection, and harvesting systems.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Liemao Cao, Xiaohui Deng, Zhen-kun Tang, Rui Tan, Yee Sin Ang
Summary: We investigate the interface properties between WSi2N4 and Mo2B, O-modified Mo2B, and OH-modified Mo2B nanosheets. We find that WSi2N4 and Mo2B form n-type Schottky contacts, while functionalizing Mo2B with O and OH leads to the formation of both n-type and p-type ohmic contacts with WSi2N4. Additionally, we demonstrate the emergence of quasi-ohmic contact with ultralow lateral Schottky barrier and zero vertical interfacial tunneling barriers in Mo2B(OH)2-contacted WSi2N4.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Ga Eun Kim, Hae-Jin Kim, Heesuk Jung, Minwoo Park
Summary: This study presents a solution to the commercialization challenges of flexible LEDs based on MAPbBr(3) by incorporating polyurethane and an In-Ga-Zn-Sn liquid alloy. The designed devices showed high flexibility, efficiency, and durability, with improved electron injection and reduced defects, making them promising for next-generation displays.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Tao Shen, Zeng Wu, Zhen Jiang, Dongsheng Yan, Yan Zhao, Yang Wang, Yunqi Liu
Summary: Sidechain engineering is an important molecular design strategy for tuning the solid-state packing and structural ordering of conjugated polymers. The effects of sidechain direction on the optoelectronic properties of polymers and device performance were systematically investigated in this study. The results demonstrate that tuning the sidechain substitution direction can effectively improve the molecular structure and light absorption properties of polymers, providing new insights for the rational design of functional polymers.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Lotte Clinckemalie, Bapi Pradhan, Roel Vanden Brande, Heng Zhang, Jonathan Vandenwijngaerden, Rafikul Ali Saha, Giacomo Romolini, Li Sun, Dirk Vandenbroucke, Mischa Bonn, Hai I. Wang, Elke Debroye
Summary: In this study, a facile strategy using a non-conductive polymer was proposed to fabricate stable, pinhole-free thick films. The effect of introducing a second phase into CsPbBr3 perovskite crystals on their photophysical properties and charge transport was investigated. The dual phase devices exhibited improved stability and more effective operation at higher voltages in X-ray detection.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Jingye Zou, Shenglan Hao, Pascale Gemeiner, Nicolas Guiblin, Omar Ibder, Brahim Dkhil, Charles Paillard
Summary: When rare-earth ions are embedded in a ferroelectric material, their photoluminescence can serve as an all-optical probe for temperature, electric field, and mechanical stimulus. However, the impact of ferroelectric phase transitions on photoluminescence is not well understood. In this study, we demonstrate changes in the photoluminescence of green emission bands during critical ferroelectric transitions in an Er-doped BaTiO3 material. We also find that the intensity ratio and wavelength position difference of sub-peaks provide information on the phase transitions.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Jiangchao Han, Daming Zhou, Wei Yang, Chen Lv, Xinhe Wang, Guodong Wei, Weisheng Zhao, Xiaoyang Lin, Shengbo Sang
Summary: Rare type-II spin-gapless semiconductors (SGSs) have attracted increasing attention due to their unique spin properties. In this study, the interface contacts and spin transport properties of different devices composed of VSi2P4 ferromagnetic layers were investigated. The results show that VSi2P4 is a promising material for designing vertical van der Waals heterostructures with a giant tunnel magnetoresistance (TMR) in spintronic applications.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Tianqi Zhao, Renagul Abdurahman, Qianting Yang, Ruxiangul Aiwaili, Xue-Bo Yin
Summary: In this study, we designed and prepared Cr and Ba-doped gamma-Ga2O3 nanoparticles to achieve near-infrared emission and enhance the emission intensity. The emission mechanism was proposed based on the trap depth, band gap, and energy levels of Cr ions. The ratiometric temperature sensing and encryption information transfer demonstrated the potential applications of this technology.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Shuvankar Gupta, Jyotirmoy Sau, Manoranjan Kumar, Chandan Mazumdar
Summary: In this study, a new spin-gapless semiconductor material CoFeMnSn is reported, and its stable structure and spin-polarized band structure are determined through experimental realization and theoretical calculations. The compound exhibits a high ferromagnetic transition temperature, making it excellent for room temperature applications. The nearly temperature-independent resistivity, conductivity, and carrier concentration of the compound, adherence to the Slater-Pauling rule, and the high intrinsic anomalous Hall conductivity achieved through hole doping further confirm its spin-gapless semiconductor nature. Additionally, the compound's SGS and topological properties make it suitable for spintronics and magneto-electronics devices.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Ikumi Aratani, Yoji Horii, Yoshinori Kotani, Hitoshi Osawa, Hajime Tanida, Toshiaki Ina, Takeshi Watanabe, Yohko F. Yano, Akane Mizoguchi, Daisuke Takajo, Takashi Kajiwara
Summary: In this study, two-dimensional arrays of single-molecule magnets (SMMs) based on metal-organic frameworks (MOFs) were systematically modified through Langmuir-Blodgett methods and chemical modifications. The introduction of bulky alkoxide groups induced structural changes and perpendicular magnetic anisotropy. This research provides a promising strategy for the construction of high-density magnetic memory devices using molecular spintronics.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Zonghao Lei, Houhe Dong, Lijie Sun, Bing Teng, Yanfei Zou, Degao Zhong
Summary: Researchers have successfully developed four different up-conversion phosphors based on the Eulytite-type host Ba3Yb(PO4)(3). The optical temperature sensing properties of these phosphors were thoroughly investigated, and it was found that Ba3Yb(PO4)(3):Tm/Er/Ho showed potential for optical temperature measurement applications.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
C. Roncero-Barrero, M. A. Carvajal, J. Ribas-Arino, I. de P. R. Moreira, M. Deumal
Summary: This study computationally investigates the conductivity of four isostructural compounds with different Se contents, and reveals the parameters that define their conductivity in stable organic radical materials. The results provide insights into the influence of Se content on the conductivity and highlight the importance of considering multiple parameters in understanding the trends in conductivity.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)
Article
Materials Science, Multidisciplinary
Remi Arras, Kedar Sharma, Lionel Calmels
Summary: In this study, we investigated the interplay between structural defects in NiFe2O4, showing that the complex formed by a Ni-Oh/Fe-Td-cation swap and a neutral oxygen vacancy is more stable than these two isolated defects, and significantly reduces the width of the minority-spin band gap.
JOURNAL OF MATERIALS CHEMISTRY C
(2024)