Article
Optics
Mohamed Issam Ziane, Hamza Bennacer, Mohammed Mostefaoui, Meftah Tablaoui, Moufdi Hadjab, Abdelkader Saim, Kheira Bekhedda
Summary: The study aims to determine and explain the relationships between optoelectronic properties and sulfur anion content in Cu2ZnSn(SxSe1_x)4 solid solution. The results show that sulfur anion content has a significant impact on band gap and optical properties, with increasing sulfur content leading to an increase in band gap variation. CuZnSn(SxSe1_x)4 is identified as a semiconductor, and the study suggests that compounds with different S/(S+Se) atomic ratios may have potential for future optoelectronic applications.
Article
Materials Science, Multidisciplinary
Akeem Adekunle Adewale, Abdullah Chik, Olaniyi Kamil Yusuff, Sabur Abiodun Ayinde, Yekinni Kolawole Sanusi
Summary: The structural, electronic and optical properties of pure Cadmium sulfide and its alloy compounds were investigated using first principle based on density functional theory. The alloy compounds showed enhanced absorption capacity and potential for application in the nano-optoelectronic industry.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Optics
S. Djaili, B. Lagoun, K. Souleh, T. Smain, A. Amor
Summary: In this study, the optical properties of Cd1_xMnxO alloys in the rock-salt phase were investigated using the FP-LAPW method within the framework of SP-DFT. It was found that the optical parameters of the Cd1_xMnxO alloys were influenced by the alloying of MnO and CdO. The results of the optical spectra analysis showed that Cd1_xMnxO alloys exhibited good optical absorption in a wide range of photon energies.
Article
Engineering, Electrical & Electronic
S. Djaili, M. Hachi, B. Lagoun, T. Smain, A. Amor, K. Souleh
Summary: In this study, the structural, elastic, electronic, and optical properties of rock-salt CdxMg1 - xO were investigated using DFT method. The calculated results are in good agreement with experimental data, indicating the potential application value of this material.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Physics, Condensed Matter
Zakaryaa Zarhri, Martin Bladimir Cocom Dzul, Younes Ziat, Luis Felipe Jimenez Torrez, Outmane Oubram, Ousama Ifguis
Summary: This study discusses the optoelectronic behavior and doping concentration variation of F doped ZnO with different phases using FP-LAPW and Wien2k. By comparing ZnO alloy with different structures and applying TB-mBJ method, it is demonstrated that fluorine-doped ZnO exhibits promising optoelectronic properties in the visible light range, making it a potential candidate for optoelectronic applications.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Mohamed Ait Tamerd, Majid El Kassaoui, Brahim Abraime, Adil Marjaoui, Mimoun El Marssi, Abdelilah Benyoussef, Abdallah El Kenz, Abdelilah Lahmar
Summary: The structural and multiferroic properties of BiFeO3-REMnO3 solid solution (RE = Er, Eu, Gd, Ho, La, Tb) were investigated using first-principle calculations. The total magnetic moment in BiFeO3-REMnO3 was found to be governed by the magnetic moments of rare-earth elements, and the materials exhibited metal characteristics in the total densities of states. A pseudo Jahn-Teller distortion was predicted in BiFeO3-GdMnO3, contributing to higher magnetization in the system.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Physics, Applied
Adil Es-Smairi, Nejma Fazoun, E. Maskar, Ibrahim Bziz, Ahmed Ouhammou, El Houssine Atmani, A. Laref, Samah Al-Qaisi, D. P. Rai
Summary: In this study, the structural and opto-electronic properties of CuO were investigated using the Wien2k code and density functional theory. The transport properties were extracted based on the optimized structural parameters and computed band energies. CuO exhibited an average transmittance of about 65% and an average reflectance of about 18% in the visible range. At low temperatures, carrier mobility limits the conductivity of CuO, whereas at high temperatures, carrier concentration dominates. CuO is a potential material for solar cell applications as an absorbent layer and antireflection coating.
MODERN PHYSICS LETTERS B
(2023)
Article
Physics, Condensed Matter
M. Baira, A. Bekhti Siad, S. Messekine
Summary: The orthorhombic perovskite materials ARhO(3) (A = Bi, Lu) exhibit unique and tunable electronic and crystal structures, with potential for thermoelectric applications. First principle calculations show semiconductor behavior, with indirect band gap for BiRhO3 and direct band gap for LuRhO3. The maximum figure of merit ZT calculated at different temperatures further confirm the potential of these materials for thermoelectric devices.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Matthew Heine, Olle Hellman, David Broido
Summary: The study highlights the opposition between magnetic and lattice thermal disorders in Fe, with their interactions being influenced by temperature. At certain temperatures, the magnetic interactions show little temperature dependence, while at other temperatures, there is a sharp decrease, reflecting the complexity of spin-lattice coupling.
Article
Chemistry, Inorganic & Nuclear
Amaria Bekhti Siad, Melouka Baira, Fatima Zohra Dahou, Kaddour Bettir, Mohammed El Amine Monir
Summary: The study investigated the structural, elastic, electronic, magnetic, optical, and thermoelectric properties of cubic double perovskite Pb2FeTaO6 using self-consistent ab-initio calculations. The results show an anisotropic nature and stability in the ferromagnetic state of Pb2FeTaO6, with electronic properties exhibiting half-metallic behavior. Additionally, the study discusses magnetic moments, optical results, and thermoelectric efficiency, all indicating the compound's effectiveness in optoelectronic devices.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Ishrat Naz, Fayyaz Ahmad, Bakhtiar Ul Haq, Hafeez Anwar, I. B. Khadka, M. M. Alsardia, Se-Hun Kim
Summary: The electronic and optical properties of different structures of strongly correlated BFO systems are investigated using a full-potential linearized augmented plane-wave method. The LDA + U method and mBJ method are employed for accurate bandgap calculations. The results show that the LDA + U method provides a better agreement with experimental findings and requires less computation time compared to the mBJ method.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Chemistry, Physical
Haiyuan Wang, Alexey Tal, Thomas Bischoff, Patrick Gono, Alfredo Pasquarello
Summary: We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites. Our scheme improves the accuracy of band gaps by considering spin-orbit coupling and thermal vibrations, and is convenient for large-scale screenings of metal halide perovskite databases.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
F. I. H. Alias, M. H. Ridzwan, M. K. Yaakob, C. W. Loy, Z. Mohamed
Summary: In this study, the structural, electronic, and optical properties of monoclinic Sr2NiTeO6 double perovskite were investigated using the DFTeLDA thorn U method. The influence of on-site Coulomb interaction on the properties of Sr2NiTeO6 was studied, and the results showed that the U values had a significant effect on the electronic localization of Ni 3d states.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Min Hu, Zhou Fan, Jian-yi Liu, Kun Zhang, Yang Wang, Chun-feng Yang
Summary: The study focused on the adsorption characteristics between graphene and silver, showing that metal element doping can enhance the interaction between the two. Of the different doping structures examined, W atom doping was found to be the most stable adsorption structure.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2021)
Article
Physics, Multidisciplinary
Eliyash Ahmed, K. Senthilkumar
Summary: It is discovered that pure ZnO shows a possible magnetic origin, which is related to point defects and clusters. Hydrogen contributes to the magnetic moment in correlation with experimental outcomes, and vacancies modulate the Fermi surface electron density leading to the Stoner criterion.
Article
Chemistry, Analytical
Muhammad Asghar, Mohammad Yaqoob, Nusrat Munawar, Abdul Nabi
Summary: A rapid flow injection chemiluminescence method was developed for the determination of mancozeb and maneb fungicides in natural water samples. The method showed high sensitivity, accuracy, and efficiency, and provided a solid-phase extraction technique for sample preparation.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY
(2022)
Article
Biology
Abdullah Al Saba, Maisha Adiba, Piyal Saha, Md Ismail Hosen, Sajib Chakraborty, A. H. M. Nurun Nabi
Summary: The study aimed to design a multi-epitope vaccine (MEV) against SARS-CoV-2 using immunoinformatics and in silico-based approaches. The selected vaccine construct showed significant immune response and potential for the development of a next-generation vaccine to combat new variants of SARS-CoV-2. Additional in vitro and animal studies are needed to validate findings for potential preventive measures.
COMPUTERS IN BIOLOGY AND MEDICINE
(2021)
Article
Obstetrics & Gynecology
Ali Nabi, Mohammad Bagher Khalili, Gilda Eslami, Mahmood Vakili, Fatemeh Anbari, Alireza Torki
Summary: This study compared the distribution of Escherichia coli serogroups in semen samples of fertile and infertile men and found a higher prevalence of E. coli among fertile men. Despite no significant difference in serogroups, E. coli had greater detrimental effects on semen parameters in infertile men.
CLINICAL AND EXPERIMENTAL REPRODUCTIVE MEDICINE-CERM
(2022)
Article
Andrology
Mojdeh Sabour, Azam Agha-Rahimi, Mahmood Dehghani Ashkezari, Seyed Morteza Seifati, Fatemeh Anbari, Ali Nabi
Summary: Polyvinylpyrrolidone (PVP) is commonly used in intracytoplasmic sperm injection (ICSI) for immobilization and manipulation of spermatozoa. However, this study found that prolonged exposure to PVP significantly affects sperm viability and morphology, leading to increased DNA fragmentation and abnormal chromatin structure.
Article
Microbiology
Abdullah Al Saba, Maisha Adiba, Sajib Chakraborty, A. H. M. Nurun Nabi
Summary: This study aims to predict siRNAs as a therapeutic intervention for highly infectious new variants of SARS-CoV-2. Through analyzing a large dataset, two siRNAs with good binding characteristics have been designed, which are expected to inhibit viral replication and transcription.
FUTURE MICROBIOLOGY
(2022)
Article
Chemistry, Physical
Azeem Ghulam Nabi, Aman Aman-ur-Rehman, Akhtar Hussain, Devis Di Tommaso
Summary: Understanding the effect of nano-structuring and metal doping on the properties of copper-based clusters is crucial in developing effective catalysts for CO2 conversion. This study presents a computational approach to investigate the structures and catalytic properties of Cu-n and (Cu-M)(m) nanoclusters. The results show that the stability and activity of nanoclusters are influenced by their size and composition. The pure copper clusters exhibit amorphous character and high catalytic activity, while CO2 activation and conversion in bimetallic systems require energy. Core-shell models demonstrate good catalytic activity and selectivity.
MOLECULAR CATALYSIS
(2022)
Article
Obstetrics & Gynecology
Serajoddin Vahidi, Nima Narimani, Laleh Dehghan Marvast, Esmat Mangoli, Ali Nabi, Mohammad Sadeghi
Summary: This study compared the efficacy of zeta potential and PICSI sperm selection in obtaining sperm with better DNA integrity. The results showed that both techniques decreased sperm DFI, but PICSI seemed to be superior in this regard.
INTERNATIONAL JOURNAL OF REPRODUCTIVE BIOMEDICINE
(2022)
Article
Chemistry, Inorganic & Nuclear
Azeem Ghulam Nabi, Aman Ur-Rehman, Nabia Zainab, Muhammad Hamza Akhlaq, Nisar Ahmed, Akhtar Hussain
Summary: The present research systematically studies the influence of Mn doping on the structural, electronic, and optical properties of ZnTe nanoclusters. The calculations reveal the structures and spectra of pure and Mn-doped ZnTe molecules with different numbers of atoms, and identify different modes. The results demonstrate that the wavelength of absorption peaks shifts gradually towards red due to quantum size effects.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Physics, Multidisciplinary
Akhtar Hussain, Qurat Ul Ain Asif, Azeem Ghulam Nabi, Hamayl Asim, Hafiz Muhammad Rafique
Summary: Doping of X-atoms in monolayer MoS2 can effectively modulate the structural and electronic properties, resulting in smaller band gaps and different conduction types depending on the dopant site and substituted atom. This study provides valuable information on the nature of doping and its potential applications in semiconducting electronic devices. The findings can also be applied to tune the electronic and optical characteristics of other 2D transition metal dichalcogenides (TMDs) for more efficient electronic devices.
Article
Chemistry, Multidisciplinary
Azeem Ghulam Nabi, Akhtar Aman-ur-Rehman, Akhtar A. Hussain, Gregory A. Chass, Devis Di Tommaso
Summary: Electrochemical CO2 reduction reactions have the potential to decrease anthropogenic CO2 emissions and produce high value-added chemicals and materials. Copper metal clusters, although capable of reducing CO2 to various hydrocarbons and oxygenates, lack the necessary selectivity. This study investigates the influence of nano-structuring and alloying in Cu-based catalysts on the activity and selectivity of CO2 reduction to one-carbon products. Computational characterization reveals that single atom Cd or Zn doping is optimal for CO2 conversion to CO, while core@shell models with Ag, Pd, and Pt show higher selectivity for formic acid and formaldehyde. Cu-Pt and Cu-Pd exhibit the lowest overpotential for methane formation.
Article
Materials Science, Multidisciplinary
Wangchao Yuan, Nivetha Jeyachandran, Tingke Rao, Azeem Ghulam Nabi, Matteo Bisetto, Devis Di Tommaso, Tiziano Montini, Cristina Giordano
Summary: This study investigates Cu and Cu-Sn nanocatalysts for the electrochemical CO2 reduction reaction. Bimetallic materials show increased specific activity compared to monometallic ones, with Cu-Sn catalysts being selective towards CO and formates. Nanoparticles were prepared via a straightforward chemical process to achieve alloyed or core-shell structures.
Article
Materials Science, Multidisciplinary
Akhtar Hussain, Azeem Ghulam Nabi, Saqib Javaid
Summary: First principle calculations were performed on Fe doped Cu(100) slab model systems to study CO2 reduction. The results showed significant adsorption energy of CO2 on the systems studied, with a range of -0.78 to -1.09 eV depending on Fe concentration and adsorption site/functional used. It was observed that a small Fe concentration of 5.55% effectively dissociated CO2 through an exothermic process after adsorption, achieving CO2 decomposition into CO and O-atoms due to the synergic effect of Fe and Cu.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Akshayini Muthuperiyanayagam, Azeem Ghulam Nabi, Qi Zhao, Aman-ur-Rehman, Devis Di Tommaso
Summary: This study investigates the effects of nanostructuring, doping, and support on the activity and selectivity of Cu-Sn catalysts for CO2 conversion. It finds that Cu2Sn2 cluster shows high selectivity towards CO2 activation and can be a potential candidate for electrocatalytic CO2 conversion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Urology & Nephrology
Ali Nabi, Farahnaz Entezari, Seyed Mohsen Miresmaeili, Serajoddin Vahidi, Keivan Lorian, Fatemeh Anbari, Leila Motamedzadeh
Summary: This study investigated the safe incubation time for sperm in PVP and found that the incubation time should be less than 10 minutes to avoid significant DNA fragmentation and reduced viability.
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
