Article
Multidisciplinary Sciences
Md. Zuel Rana, Md. Rajib Munshi, Md. Al Masud, Md. Sarwar Zahan
Summary: In this study, density functional theory (DFT) simulations were used to investigate the properties of AlAuO2 and AlAu094Fe006O2, including their structures, electrical properties, and optical properties. The results showed that AlAuO2 has suitable oxidation and reduction potential for contaminant degradation and exhibits significant absorption in the visible and ultraviolet regions.
Article
Engineering, Electrical & Electronic
Hanbo Zheng, Weijie Lv, Xufan Li, Yongji Feng, Enchen Yang, Chenyao Liu, Zijian Wang
Summary: Natural and synthetic ester insulating liquids are being investigated as alternatives to mineral insulating oils for electrical equipment applications. This study analyzes the differences in electrical properties between different insulating oils by calculating ionization potentials, electron affinities, and electron density differences. The photoexcitation and electrical conductivity of the insulating liquids are also analyzed.
IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION
(2022)
Article
Chemistry, Physical
Lu Li, Jin-Hua Li, Lei-Lei Hou, Xiao-Hong Li, Rui-Zhou Zhang, Hong-Ling Cui
Summary: Sc2CO2 monolayer with high stress resistance and compositional flexibility is investigated as a potential material for photocatalytic and quantum capacitance applications. Under specific uniaxial strains and pH conditions, Sc2CO2 shows potential as a photocatalyst for water redox reactions.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Ming -Zhu Liu, Xiao-Hong Li, Xing-Hao Cui, Hai-Tao Yan, Rui-Zhou Zhang, Hong -Ling Cui
Summary: Density functional theory was used to investigate the electronic properties, optical properties, and quantum capacitance of bare and functionalized Hf2C and Hf2CT2 MXenes. The introduction of functional groups can improve the stability of the system and modulate its properties and capacitance. The results of this study are important for the design and synthesis of new electrode materials.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Jun-Qi Li, Cai Cheng, Man-Yi Duan
Summary: The electronic and optical properties of 2D Bi2O2X (X = S, Se, Te) were systematically investigated, revealing that the lattice constants and band gaps of H-Bi2O2X and Z-Bi2O2X decrease with increasing number of layers. The number of layers can greatly change the band gap range of H-Bi2O2S, even allowing for an adjustment from blue light energy to infrared light energy. Additionally, the band gaps of different Bi2O2X materials respond differently to the application of compressive and tensile strain.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xiaodong Wu, Yu Xia, Xiaodong Shen, Sheng Cui, Xiangbao Chen, Tete Daniel Koudama
Summary: In this study, a SiOC aerogel photocatalyst was synthesized by a one-step sol-gel process, which exhibits a large surface area and typical hierarchical structures. The optimized SiOC aerogel shows enhanced activity for CH4 and CO evolution under simulated sunlight irradiation. The work provides insights for the rational design of photocatalysts towards efficient carrier separation and CO2 activation.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Engineering, Electrical & Electronic
Arvind Kumar, Manish Kumar, R. P. Singh
Summary: The double perovskite oxide Ba2YbTaO6 (BYT) exhibits half-metallic ferromagnetic properties and shows significant potential for applications in UV-based opto-electronic devices and spintronic devices.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Engineering, Chemical
Zhonglin Dong, Tao Jiang, Bin Xu, Hong Zhong, Bangsheng Zhang, Guiqing Liu, Qian Li, Yongbin Yang
Summary: The electronic structure and flotation properties of tetrahedrite were systematically studied in relation to four typical natural impurities using density functional theory. It was found that iron impurity increases the difficulty of tetrahedrite's separation from other sulfides, while zinc, arsenic, and silver impurities have varying effects on the flotation properties of tetrahedrite.
MINERALS ENGINEERING
(2021)
Article
Environmental Sciences
Yuanyuan Zhao, Hao Yang, Yanbing Chen, Meijin Du, Wenwen Gu, Wenjin Zhao
Summary: This study designed a coupled evaluation system to rapidly determine the synthesizability of neonicotinoid insecticide (NNI) substitutes. Through the generation of eigenvalues and the construction of a machine learning model, three promising candidates for synthesis were identified. Theoretical calculations revealed that electron distribution and excitation types were critical factors affecting the synthesizability.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2023)
Article
Chemistry, Physical
Le C. Nhan, Vo T. T. Vi, Dang X. Du, Nguyen Q. Cuong, Nguyen N. Hieu, Tran P. T. Linh
Summary: In this work, the structural, mechanical, and electronic properties of the Janus structures PbSnX2 based on group-IV monochalcogenides MX (M = Pb, Sn, X = S, Se, Te) were studied using density functional theory. The results showed that PbSnX2 is dynamically stable and can be synthesized experimentally as free-standing monolayers. The difference in the calculated work function on the two sides of these monolayers is due to the asymmetry structure. It was also found that these systems exhibit semiconductor properties and the band gaps can be modified by strain engineering. Notably, the band gap of Janus PbSnTe2 reduces to zero under 10% compressive strain. These findings contribute to the understanding of the physical properties of Janus monolayers and have important implications for material design, especially in nanoscale applications.
Article
Materials Science, Multidisciplinary
Mohamed Oussama Zouaghi, Youssef Arfaoui, Benoit Champagne
Summary: The electronic and optical properties of metallo-phthalocyanine derivatives were calculated using density functional theory. Results showed that changing the transition metal had little impact on the free energies of primary processes, adding carboxylic functions optimized injection, and adding fused phenyl rings increased light harvesting efficiency.
Article
Materials Science, Multidisciplinary
G. Kadim, R. Masrour
Summary: The electronic and magnetic properties of heavy fermion bulk CeSi and HoSi were studied using density functional theory (DFT) and Monte Carlo simulation (MCS). CeSi and HoSi were found to be metals with antiferromagnetic or ferrimagnetic behavior, and the magnetic moments of Ce and Ho in these compounds were estimated. The Néel temperature and the maximum of susceptibility were also investigated.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Peiying Li, Yanming Lin, Mintong Ma, Minjie Zhang, Jiayi Li, Zhengkun Wang, Velusamy Maheskumar, Zhen-Yi Jiang, Ruiqin Zhang
Summary: The study presents the construction of a stable SnS/(CH3NH3)2AgBiI6 photocatalyst by combining (CH3NH3)2AgBiI6 with a SnS monolayer, which enhances the photocatalytic activity of CO2 reduction.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Physics, Multidisciplinary
Razieh Beiranvand, Vahid Mehrabi
Summary: The electronic structure and optical properties of FeSe2 were studied using DFT, revealing that pyrite FeSe2 is a non-magnetic semiconductor while monolayer FeSe2 is metallic with excellent absorption properties. The strong hybridizations between Fe-d and Se-p orbitals play a crucial role in the transitions, with Fe-d orbitals being important in both interband and intraband transitions. Monolayer FeSe2 emerges as an ideal candidate for applications in photovoltaics, optoelectronics, and spintronics.
Article
Materials Science, Multidisciplinary
Saed Salman, Najeh Rekik, Alaaedeen Abuzir, Jamal Suleiman
Summary: The position of Stone-Wales defects on carbon boron nitride nanotubes affects their bandgap values, with the carbon segment dominating the response to uniaxial pressure. While the bandgap of the boron nitride segment is barely affected by pressure, the interface between the boron nitride and carbon segments shows unique changes in bandgap values.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Chemistry, Physical
Mohammad Kabir Hossain, Hori Pada Sarker, Paola Sotelo, Uyen Dang, Ingrid Rodriguez-Gutierrez, Joanna Blawat, Abbas Vali, Weiwei Xie, Gerko Oskam, Muhammad N. Huda, Robin T. Macaluso, Krishnan Rajeshwar
CHEMISTRY OF MATERIALS
(2020)
Article
Physics, Applied
Sajib K. Barman, Muhammad N. Huda
JOURNAL OF APPLIED PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
Hussain J. Alathlawi, Noura D. Alkhaldi, Muhammad N. Huda
FRONTIERS IN MATERIALS
(2020)
Article
Chemistry, Physical
Brishty Deb Choudhury, Chen Lin, Sk Md Ali Zaker Shawon, Javier Soliz-Martinez, Jose Gutierrez, Muhammad N. Huda, Federico Cesano, Karen Lozano, Jin Zhong Zhang, M. Jasim Uddin
Summary: Compared to flat devices based on rigid substrates, cable-shaped dye-sensitized solar cells have advantages of smaller size, light weight, easy fabrication, flexibility, and low cost. Researchers have successfully fabricated a flexible Pt-free counter electrode using ternary nickel cobalt selenide, which greatly enhances electrocatalytic activity and power conversion efficiency, showing promising applications in wearable electronic devices.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Y. Wang, N. D. Alkhaldi, N. K. Pandey, L. Chudal, L. Y. Wang, L. W. Lin, M. B. Zhang, Y. X. Yong, E. H. Amador, M. N. Huda, W. Chen
Summary: This study introduces a series of cuprous-cysteamine sensitizers with tunable fluorescence and the ability to generate reactive oxygen species, showing different stability levels. The synthesis technique, optical properties, and potential applications of these materials, including photodynamic therapy, are discussed, opening up new possibilities in various fields.
MATERIALS TODAY PHYSICS
(2021)
Article
Chemistry, Physical
Abbas Vali, Hori Pada Sarker, Beatriz Heredia Cervera, Ingrid Rodriguez-Gutierrez, Mohammad Kabir Hossain, Muhammad N. Huda, Gerko Oskam, Krishnan Rajeshwar
Summary: Copper pyrovanadate, an n-type semiconductor, shows high photocurrent for water oxidation and good photostability, making it important for solar fuel applications. Understanding its optical, electrochemical, and optoelectronic attributes is crucial for its successful use in photoelectrochemical devices. Density-functional theory and experimental analyses provide insights into the material's properties and behavior at the interface with electrolytes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Applied
Hori Pada Sarker, Muhammad N. Huda
Summary: Efficient usage of rare earth-based materials in electronic or optoelectronic applications requires a proper understanding of the behaviors of their 4f electrons. A study utilizing Hubbard U corrected density functional theory (DFT+U) and spin-orbit coupling was conducted to investigate the structural, magnetic, electronic, and optical properties of rare-earth chalcogenide systems doped with Ce. Ce doping was found to modify the properties of the parent compound, leading to phase transitions from insulator to semiconducting to metallic as Ce concentration increases.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Shaun O'Donnell, Abbas Vali, Abhishek Rawat, Paul A. Maggard, Muhammad N. Huda, Krishnan Rajeshwar
Summary: This Perspective addresses the current state-of-the-art with the development of multinary oxides-a family of compounds that has long interested Prof. John B. Goodenough. Specifically, here we focus on their use as photoelectrodes for solar fuels generation. Using optical data and assuming an idealized 100% incident photon-to-electron conversion efficiency, it is possible to project the maximum short circuit photocurrent efficiency to be expected for a given oxide semiconductor. The performance gap between this theoretical value and that realized experimentally, is shown to be sizable for all but a couple of candidates. The technical issues underlying this gap and strategies for closing it are presented below.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Sajib K. Barman, Muhammad N. Huda, Jonathan Asaadi, Elena Gramellini, David Nygren
Summary: In this study, systematic investigations based on density functional theory (DFT) were conducted to explore the ultrathin surface of t-Se. The research provides valuable insights into the suitability of t-Se as a photosensitive material and the comparison with historical data.
Article
Environmental Sciences
Manmeet Kaur, Dixit Prasher, Anjana Sharma, Deepa Ghosh, Ranjana Sharma
Summary: In this study, tin oxide (SnO2) was synthesized following the principles of green chemistry for various applications including pollutant degradation, antimicrobial, and antitumor. The bioactive SnO2 (nanorods & nanospheres) were successfully fabricated using Tinospora crispa stem extract (TCSE) through sol-gel technique and extensively characterized. The results showed that SnO2 nanostructures exhibited crystal formation with optical bandgap of 3.2 to 3.5 eV. The morphology of SnO2 was found to vary depending on the concentration of secondary phytoconstituents, with nanorods having an average diameter of 23-25 nm and nanospheres with an average size of 23-30 nm. The SnO2 nanostructures showed high stability and demonstrated excellent efficiency in degrading methylene blue and rhodamine B, as well as displaying potential anticancer activity against human breast cancer cells and antibacterial activity against E.coli.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Nanoscience & Nanotechnology
Tarun Chandel, Ranjana Sharma, Ashwani Kumar, Dixit Prasher
Summary: In this work, quaternary nanostructured Cu2ZnSnS4 (CZTS) thin films were deposited on ITO glass substrates via spray pyrolysis method, and the effect of inter-molar concentration variations of copper and zinc on the structural, morphological, and optical properties of the films were investigated. The films were characterized using advanced techniques such as X-ray diffractometry, scanning electron microscopy, Raman spectroscopy, and UV-Visible spectroscopy. The results confirmed the presence of kesterite tetragonal phase with favored orientation along (112) plane, and showed that the films had a uniform morphology with variations in nanoplate sizes. The films also exhibited a slight nonstoichiometry in the chemical composition ratio.
Article
Chemistry, Inorganic & Nuclear
Vishal Dhiman, Suresh Kumar, Manmeet Kaur, Ranjana Sharma, Tarun Chandel, Deepesh Bhardwaj, Dixit Prasher
Summary: This study demonstrates the significant degradation efficiency of solvothermally synthesized Cu2FeSnS4 nanostructures against rhodamine B dye. The formation of single-phase tetragonal stannite structure of CFTS nanoparticles was confirmed by XRD analysis. The excellent RhB degradation efficiency of 92.1% under visible light within 05 min was achieved under synergetic effect of stirring and synthesized CFTS material.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Physics, Condensed Matter
Manmeet Kaur, Dixit Prasher, Vishal Dhiman, Preethi Murugesan, Deepa Ghosh, Ranjana Sharma
Summary: In this study, sunlight driven strontium doped tin oxide (SnO2) photocatalyst was synthesized using the simplest sol-gel method. The incorporation of Sr2+ ions in the host lattice sites was confirmed by XRD diffractogram findings. Optical studies showed a reduction in energy bandgap values with increasing Sr doping concentration. The Sr doped SnO2 nanoparticles exhibited significant photocatalytic performance and efficient antibacterial activity.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Multidisciplinary Sciences
Deepesh Bhardwaj, Dixit Prasher, Anuj Dubey, Vishal Dhiman, Radha Tomar
Summary: Single phase SrZnO2 nanorods with an average size of around 100 nm were synthesized using a probe sonicator under ultrasonic waves at 60 W for 3 hours. Characterization by various instrumental techniques confirmed the formation of single phase crystalline ZnO and slightly amorphous SrZnO2 nanorods. Results suggest that single phase SrZnO2 nano-composites can be easily synthesized by a one-step sono-chemical method.
SN APPLIED SCIENCES
(2021)
Article
Chemistry, Physical
Lite Zhou, Edan Bainglass, Maryam Masroor, Binod Giri, Guangjiang Li, Alexander Carl, Ronald L. Grimm, Muhammad N. Huda, Lyubov Titova, Pratap M. Rao
Summary: The study reports the synthesis of CuBiW2O8 (CBTO) and its optical, electrical, and photoelectrical properties. CBTO has a small direct band gap, high optical absorption coefficient in the visible spectrum, p-type conductivity, and may require nanostructured heterojunctions for efficient solar energy conversion.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
