Article
Materials Science, Multidisciplinary
Wenqi Xiong, Weiqing Zhou, Pengzhan Sun, Shengjun Yuan
Summary: This study shows that ripples in graphene membranes can significantly reduce the barriers for hydrogen-gas permeation, which provides insights into the fundamental understanding of this process.
Article
Engineering, Mechanical
S. N. Korobeynikov, V. V. Alyokhin, A. V. Babichev
Summary: The study utilized standard molecular mechanics (MM) method and molecular structural mechanics (MSM) method to investigate the quasi-static nonlinear buckling and post-buckling behavior of compressed graphene sheets, revealing that well-calibrated parameter sets yield similar buckling forces and post-buckling deformations. It also explored the effects of non-bonded van der Waals (vdW) forces on advanced post-buckling deformation modes, showing the theoretical possibility of post-buckling out-of-plane equilibrium configurations stabilized by attractive vdW forces.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2021)
Article
Metallurgy & Metallurgical Engineering
Rohit Kumar Srivastav, Anuraj Panwar
Summary: We propose a mechanism for generating second harmonic terahertz surface plasmon waves through incident terahertz electromagnetic radiation on a graphene surface deposited on a rippled dielectric substrate. The p-polarized THz radiation exerts a nonlinear ponderomotive force on free electrons, imparting oscillatory velocity and generating a nonlinear current density that drives second harmonic terahertz surface plasmon waves. The rippled surface provides an extra wave number for achieving resonantly second harmonic at a specific frequency and wavenumber. The response of the second harmonic terahertz surface plasmon waves can be tuned by changing the Fermi energy and incident angle.
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Multidisciplinary Sciences
Jan Busa, Michal Pudlak, Rashid Nazmitdinov
Summary: In this study, we analyze the ballistic electron transport through a corrugated graphene system with a curvature-induced spin-orbit interaction. The rippled structure unit is modeled by upward and downward curved surfaces. We consider the cooperative effect of N units connected together on the transmission of electrons incident at arbitrary angles and find the set of optimal angles and corresponding numbers of N units that yield the robust spin inverter phenomenon.
Article
Chemistry, Physical
Andreas Postl, Pit Pascal Patrick Hilgert, Alexander Markevich, Jacob Madsen, Kimmo Mustonen, Jani Kotakoski, Toma Susi
Summary: We estimated the migration barrier of carbon adatoms on freestanding monolayer graphene to be (0.33 ± 0.03) eV by quantifying its temperature-dependent electron knock-on damage.
Article
Engineering, Electrical & Electronic
Jamal A. Talla, Mohammad S. Ahmad
Summary: This study investigates the effect of tensile stress on the structural and electronic properties of a pristine graphene monolayer. It is found that applying tensile stress creates different patterns of ripples and induces a few tens of meV energy per carbon atom for ripple formation. In addition, the variation in work functions exhibits odd-even parity with increasing stress, and different rippling levels significantly tune the electronic properties of graphene monolayer. Interestingly, the band gap behavior of the graphene monolayer under small tensile stress is opposite to that of the corresponding work functions.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Mitisha Surana, Ganesh Ananthakrishnan, Matthew M. Poss, Jad Jean Yaacoub, Kaihao Zhang, Tusher Ahmed, Nikhil Chandra Admal, Pascal Pochet, Harley T. Johnson, Sameh Tawfick
Summary: The study investigates the impact of interfacial interaction between 2D materials and the substrate on the electronic properties, and quantitatively analyzes the orientation-dependent facet topographies observed on graphene using electron backscatter diffraction and atomic force microscopy. Molecular simulations reveal that apart from anisotropic interfacial energy, graphene strain plays a critical role in forming the observed topographies. These findings are also applicable to other 2D/3D heterostructures.
Article
Chemistry, Physical
Anu Baby, Cristiana Di Valentin
Summary: Gas sensors based on graphene are of great interest due to its unique properties, which can be modified for specific applications through doping. This study investigates the gas sensing capabilities of trapped transition-metal atoms at the graphene double vacancy through simulations, discussing their performance in terms of stability, sensitivity, selectivity, and reusability for practical applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Xicheng Bao, Junling Liu, Shasha Wang, Dongqin Chen, Wenjin Xu, Deke Zhang, Jihui Li, Yaowen Xing, Mengdi Xu
Summary: Efficient flotation of low-rank coal is crucial for green and low-carbon cycles, but the effect of temperature on flotation mechanism is not well understood. In this study, various techniques were used to investigate the mechanism, and it was found that the combustible recovery decreases as temperature rises. The desorption energy for oil droplets decreases, making them easier to desorb at high temperatures. The volume of bubbles increases with temperature, making the flotation foam unstable and worsening the flotation performance. Therefore, flotation is better at low temperatures.
Article
Materials Science, Multidisciplinary
Michele Curatolo, Ginevra Salerno
Summary: Single-layer graphene, as a basic structural element of various carbon allotropes, shows significant sensitivity to the presence of structural holes, which can greatly affect its mechanical behavior. The distance between multiple holes in the graphene lattice plays a crucial role in determining its failure strength, thereby offering possibilities for the development of novel nano-materials with unique mechanical functionalities.
MECHANICS OF MATERIALS
(2023)
Article
Chemistry, Physical
Gang Seob Jung, Stephan Irle, Bobby G. Sumpter
Summary: Graphene, as a two-dimensional carbon material, has attracted much attention due to its mechanical properties and failure mechanism. This study utilizes molecular dynamics simulations with density functional based tight binding to investigate the initiation of failure in pristine graphene. The findings suggest that a single threshold value for bond order or bond length is insufficient to determine the failure of pristine graphene, and instead, the collective behavior of local atomic groups plays a crucial role in fracture initiation.
Article
Chemistry, Multidisciplinary
Donghwan Kim, Eunchan Kim, Sohyun Park, Seungah Kim, Byoung Koun Min, Hyo Jae Yoon, Kyungwon Kwak, Minhaeng Cho
Summary: The study utilized vibrational sum-frequency-generation spectroscopy to elucidate the water structure at a water-graphene interface. The observation of an excellent correlation between water adhesion energy of graphene and the fraction of dangling OH groups suggests that VSFG can be an incisive technique for measuring water's adhesion energy on spatially confined interfaces. The results are anticipated to aid in understanding the wettability of low-dimensional materials.
Article
Chemistry, Multidisciplinary
Kerry Wrighton-Araneda, Diego Cortes-Arriagada, Paulina Dreyse, Simon Pascal, Gabriel Canard, Luis Sanhueza
Summary: Non-covalent hybrid materials based on graphene and A(3)-type copper corrole complexes were computationally studied. The introduction of strong electron-withdrawing substituents on the corrole moiety modulated the structural, electronic, and magnetic properties of the hybrid systems. The graphene-corrole hybrids showed exceptional stability through the interplay of dispersion and electrostatic forces, with graphene acting as an electron reservoir. The hybrid structures exhibited intriguing magneto-chemical performance, indicating the contribution of structural and electronic effects to the magnetic response.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Nanoscience & Nanotechnology
E. Aparicio, E. Tangarife, F. Munoz, R. Gonzalez, F. J. Valencia, C. Careglio, E. M. Bringa
Summary: This paper analyzes the mechanical properties of graphene nanoribbons of different sizes through classical molecular dynamics simulations. The results indicate that elastic modulus and fracture behavior are dependent on ribbon size and the empirical potential used.
Article
Chemistry, Physical
Razia, Manjusha Chugh, Madhav Ranganathan
Summary: This study introduces a method to calculate the surface energy of clean surfaces by separating the contributions of the pseudo-hydrogen layer, and proposes a modified plane stress condition suitable for slabs with a passivated bottom layer. It is found that the unreconstructed surface exhibits compressive stress, which is relieved through surface reconstructions.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Maryam Sabbaghan, Hossein Charkhan, Masoumeh Ghalkhani, Javad Beheshtian
RESEARCH ON CHEMICAL INTERMEDIATES
(2019)
Article
Engineering, Electrical & Electronic
Farzaneh Shayeganfar, Javad Beheshtian
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2019)
Article
Engineering, Electrical & Electronic
M. Goudarzi, S. S. Parhizgar, J. Beheshtian
OPTO-ELECTRONICS REVIEW
(2019)
Article
Chemistry, Multidisciplinary
Seyedeh Mozhgan Seyed-Talebi, Iraj Kazeminezhad, Saeed Shahbazi, Eric Wei-Guang Diau
ADVANCED MATERIALS INTERFACES
(2020)
Article
Chemistry, Multidisciplinary
Mehran Amiri, Javad Beheshtian, Farzaneh Shayeganfar, Mahdi Faghihnasiri, Rouzbeh Shahsavari, Ali Ramazani
Article
Materials Science, Multidisciplinary
Z. Hasanzadeh Tazeh Gheshlagh, Javad Beheshtian, Sakineh Mansouri
MATERIALS RESEARCH EXPRESS
(2019)
Article
Physics, Condensed Matter
S. Shabnam Daryabari, Javad Beheshtian, Sakineh Mansouri
SUPERLATTICES AND MICROSTRUCTURES
(2020)
Article
Biochemical Research Methods
Ali Ahmadi Peyghan, Javad Beheshtian
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2020)
Article
Materials Science, Multidisciplinary
Ali Ahmadi Peyghan, Javad Beheshtian
Article
Metallurgy & Metallurgical Engineering
Sara Sadat Parhizgar, Shabnam Taheriniya, Javad Beheshtian
Summary: The study investigates the structural, electronic, and magnetic properties of porous alumina using theoretical results and experimental measurements. It is found that porous alumina has a lower band gap compared to nonporous alumina, and DFT simulation confirms the existence of ferromagnetic properties in porous samples.
TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS
(2021)
Article
Chemistry, Physical
Hoda Mousavi Berenjaghi, Sakineh Mansouri, Javad Beheshtian
Summary: The study revealed that AlNNC is a more promising anode material for PIB compared to BNNC due to its higher voltage, ion mobility, and diffusion coefficient. Using diethyl ether as a solvent, the cell voltage is decreased by about 0.03 and 0.15 V in the case of BNNC and AlNNC, respectively.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
F. Tizroespeli, Sara Sadat Parhizgar, J. Beheshtian, A. Boochani
Summary: The effects of doping Fe on the boron nitride (BN) sheet have been studied, revealing metallic behavior for Fe-N/BN and half-metallic behavior for Fe-B/BN and Fe-BN/BN. Fe/BN is considered a good candidate for spintronic applications, while Fe-N/BN monolayer serves as a good infrared reflector and mirror.
INDIAN JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Mahdi Faghihnasiri, S. Hannan Mousavi, Farzaneh Shayeganfar, Aidin Ahmadi, Javad Beheshtian
Article
Chemistry, Physical
Mahdi Faghihnasiri, Javad Beheshtian, Farzaneh Shayeganfar, Rouzbeh Shahsavari
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Multidisciplinary
Farzaneh Shayeganfar, Javad Beheshtian, Rouzbeh Shahsavari
Article
Physics, Condensed Matter
A. Jbeli, N. Zeiri, N. Yahyaoui, P. Baser, M. Said
Summary: The electronic and optical properties of CdSe/ZnSe semiconductor core/shell quantum dots with hydrogenic donor impurity were investigated theoretically. The perturbation and variational methods were used to calculate the binding energy, photoionization cross-section, polarizability, and diamagnetic susceptibility of the excited impurity under various conditions. A significant stark shift in the binding energy was observed under the influence of an external electric field.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Rahat Batool, Tariq Mahmood, Sajid Mahmood, Abdul Aziz Bhatti
Summary: This study investigates the effects of alkali metal doping (Na, K, Cs) on MAPbI3 through compositional engineering. The results show that doping Na, K, and Cs can improve the phase stability, thermodynamic stability, and optical absorption of MAPbI3.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
N. A. N. M. Nor, M. A. H. Razali, W. H. A. W. K. Annuar, N. N. Alam, F. N. Sazman, N. H. M. Zaki, A. S. Kamisan, A. I. Kamisan, M. H. Samat, A. M. M. Ali, O. H. Hassan, B. U. Haq, M. Z. A. Yahya, M. F. M. Taib
Summary: This study investigates the potential of quaternary chalcogenides semiconductors as thin film solar cell absorbers using density functional theory (DFT) and density functional theory plus Hubbard U (DFT + U) approach. The results show that by applying Hubbard U terms, the electronic band gaps can be accurately predicted, providing valuable insights for finding cost-effective new thin film solar cell materials.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Ashwani Kumar, Anuj Kumar, Mohaseen S. Tamboli, Mohd Ubaidullah, J. Jayarubi, S. K. Tripathi
Summary: In this study, lead-based perovskite solar cells are replaced by bismuth-based perovskite cells to overcome their instability and toxicity. CsBi3I10 perovskite films are fabricated using a modified drop-casting process, and the effects of post-annealing temperature on the morphological, structural, and optical properties are investigated. The photovoltaic performance of the cells without a hole transport layer is also quantitatively evaluated.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yang Gao, Shu-Ming Chen, Shuo Cao, Shang-Zhou Zhang, Philippe Djemia, Qing-Miao Hu
Summary: This study investigates the phase stability, elastic modulus, and hardness of ternary nitride Ti1-xAlxN. It is found that the hardness increases with the Al content x. The cubic B1 structure is more stable for x < about 0.75, while the hexagonal structure (B4) is more stable for x > about 0.75. The composition dependent hardness and phase decomposition contribute to the convex shaped hardness curve of Ti1-xAlxN.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Fengqi Wang, Qinyan Ye, Xulin He, Kun Luo, Xiaolong Ran, Xingping Zheng, Cheng Liao, Ru Li
Summary: This report uses rigorous calculations based on density functional theory to study the piezoelectric and elastic properties of wurtzite aluminum nitride (w-AlN) with single- and co-alloying by Hf (or Zr) and Sc. The research finds that the (HfSc)0.375Al0.625N and (ZrSc)0.375Al0.625N with stable wurtzite phase have a large piezoelectric coefficient d33 of 49.18 pC/N and 47.00 pC/N, respectively. However, the piezoelectric voltage constant g33 and electromechanical coupling constant k233 of HfAlN, ZrAlN, HfScAlN, and ZrScAlN are smaller than that of ScAlN, which is attributed to the large dielectric constant epsilon 33 of Hf (or Zr) alloying samples. Furthermore, the calculations of internal parameter u and bond angle alpha elucidate the brittle-to-ductile transformation in alloying w-AlN crystal structure. Electronic structure calculations show that the bandgap decreases almost linearly with the increase of alloying concentration, and the Hf (or Zr) alloying compounds become n-type semiconductors due to the existing high-charge states.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
S. R. Athul, K. Arun, S. Swathi, U. D. Remya, Andrea Dzubinska, Marian Reiffers, Nagalakshmi Ramamoorthi
Summary: The magnetic and magnetocaloric characteristics of Ho6FeSb2 have been studied. The compound exhibits two second-order ferromagnetic transitions, enabling hysteresis-free magnetocaloric effect across a wide temperature range. The alloy has high relative cooling power and magnetoresistance, making it suitable for hysteresis-free magnetocaloric applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Reena Sharma, Neelam Hooda, Ashima Hooda, Satish Khasa
Summary: A polycrystalline double perovskite La2CoMnO6 sample was prepared and its structural, dielectric and magnetic properties were investigated. The sample exhibited complex structures and magnetic behavior, and showed good conductivity and dielectric performance. Its multi-domain magnetic structure suggests its suitability for memory device applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Shubha Dubey, Jisha A. Abraham, Kumud Dubey, Vineet Sahu, Anchit Modi, G. Pagare, N. K. Gaur
Summary: This study investigates the optoelectronic, thermodynamic, thermoelectric, and mechanical stability properties of RhTiP Half Heusler semiconductors. The results show that RhTiP is a non-magnetic material with confirmed mechanical stability. It is found to be an indirect-bandgap semiconductor with a good Seebeck coefficient. This study suggests that RhTiP has promising applications in the thermoelectric and optoelectronic fields.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Xun Xie, Jiong-Ju Hao, Hong-Wei Yang
Summary: This work presents a multilayer film structure that uses optical resonance to prepare highly efficient and saturated red, green, and blue transmittance colors. Numerical simulations and analysis show that the structure can produce R, G, and B colors with a purity comparable to standard RGB colors, while maintaining efficient transmission efficiency and obtaining a rich variety of structural colors. Additionally, a metallic interlayer is introduced to selectively suppress resonances in the short-wavelength region, improving the purity of the red color. The study also investigates the effect of the incidence angle on color purity and transmission efficiency.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yueqiang Zhao
Summary: Solubility property is of great interest in chemical, physical, pharmaceutical, material, and environmental sciences. Understanding the intrinsic reason behind solubility behavior is a fascinating task. The theoretical relation between binary mutual solubility and liquid-liquid interfacial tension has been derived, where the partitioning of solute molecules between two coexisting liquid phases is determined by the transfer free energy per unit segment for a chain-like solute molecule expressed in terms of solute-solvent interfacial tension. This general theory of solubility is in good agreement with experimental results for binary mutual solubility and molar transfer free energy of solute molecules.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Osama K. M. Bashiar, R. E. Kroon, H. C. Swart, R. A. Harris
Summary: ZnO thin films with near-infrared emission were successfully fabricated using pulsed laser deposition under vacuum conditions, without the need for additional gases or implantation methods. The NIR emission was hypothesized to be caused by defects in the ZnO film due to high energy particle impacts on the sample surface.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
O. Stognei, A. Berezutskii, I. Anisimov, A. Deryabin
Summary: The influence of ZrOn matrix stoichiometry on the electrical and magnetoresistive properties of Fe-Zr-O nanocomposites has been studied. It was found that the magnetoresistive effect is not observed in composites with oxygen lack, while composites with oxygen excess show magnetoresistive effect and increased resistivity. Magnetoresistivity in composites with oxygen lack only appears after heat treatment. These results can be explained by the difference in the density of localized states in the oxide matrix of the composites and the ratio between two types of conductivity.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Mehmet Bayirli, Aykut Ilgaz, Orhan Zeybek
Summary: The present study aims to understand the relationship between impedance characteristics and fractal behaviors. By producing neat and carbon nanotube doped composite specimens, the researchers investigated the electrical properties and surface heteromorphology using Nyquist plots and fractal analysis.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
M. I. Khan, Saddam Hussain, Muhamad Saleem, Fatimah Mohammed Alzahrani, Muhammad Siddique, M. S. Hassan, Allah Ditta Khalid, Munawar Iqbal
Summary: The sol-gel method was used to deposit Ti-doped MAPbBr3 films on FTO-glass substrates with different doping ratios (0%, 4%, and 6%). XRD analysis confirmed the cubic structure of all films, and the 4% Ti-doped film exhibited a large grain size, low band gap energy, and high refractive index. Solar cells fabricated using the 4% Ti-doped MAPbBr3 film showed improved performance in terms of current density, open circuit voltage, fill factor, and efficiency.
PHYSICA B-CONDENSED MATTER
(2024)
