Article
Chemistry, Inorganic & Nuclear
Takayuki Suehiro, Masataka Tansho, Toru Ishigaki, Tadashi Shimizu
Summary: The study investigated the ZnGeN2-GaN solid-solution system in previously unexplored compositional regions, revealing the transitional properties caused by the introduction of Ga. The results showed that increasing Ga content led to gradual red shifts in the absorption and photoluminescence properties of the samples.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
A. Jafarabadi, M. Sobhani, H. Koohestani
Summary: In this study, TiO2/Fe2TiO5 ceramic was synthesized by reacting iron (III) hydroxide with dispersed suspension of TiO2 particles. Suspensions at different pH values were prepared, and subsequent calcination resulted in the formation of Fe2TiO5 on the surface of TiO2 particles. XRD analysis confirmed the presence of pseudobrookite Fe2TiO5, while TEM images showed the coexistence of Fe2TiO5 and TiO2 with rutile structure. UV-Vis diffuse reflectance spectra revealed two direct band gap energies associated with the Fe2TiO5 coating and TiO2 support.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Physics, Applied
Fan Zhang, Xiongfeng Zhou, Ji'an Duan
Summary: An effective method was proposed to study the relationship of dielectric functions and thickness in perovskite SrRuO3 (SRO) thin film using spectroscopic ellipsometry measurement and Drude-Lorentz dispersive model. The band gap was found to be slightly enhanced with decreasing film thickness due to the one-dimensional quantum confinement effect and disorder effect. This method has potential applications for dielectric modulation in perovskite photonic devices.
APPLIED PHYSICS EXPRESS
(2021)
Article
Materials Science, Multidisciplinary
Refka Sai, Hatem Ezzaouia, Muaffaq M. Nofal
Summary: The self-consistent band structure and density of states of iron pyrite FeS2 were obtained using the LMTO-ASA method, revealing a direct band gap of 0.90508 eV that aligns with experimental measurements. The calculated density of states shows full occupation of the valence band and empty first conduction band.
RESULTS IN PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Jiao Wang, Yan-fei Huang, Wei-ling Guo, Zhi-guo Xing, Hai-dou Wang, Zhen-lin Lu, Zhi-nan Zhang
Summary: The study investigated the optical, structural, and electrical characteristics of barium titanate doping, revealing changes in band gap and band state density. Additionally, the transformation from cubic to tetragonal phase enhanced the material quality.
Article
Physics, Condensed Matter
Muhammad Rizwan, Hira Hameed, Uzma Mushtaq, M. Isa Khan, S. S. A. Gillani, M. H. Farooq
Summary: This study investigates the correlation between electronic and optical properties of pure and Cd-doped SrHfO3 using DFT calculations, showing that Cd doping leads to a reduction in band gap and alteration in density of states, making the material more interesting. The introduction of Cd has optimistic effects on both electronic and optical properties, making this material a suitable and attractive candidate for optical and electronic devices.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Lei Zhang, Xiaoxu Bao, Chunyan He, Yulong Bai, Shifeng Zhao
Summary: Recently, researchers have emphasized the high open-circuit voltage of the ferroelectric photovoltaic effect in the Aurivillius-phase perovskite structure. However, the factors limiting this effect are not well understood. By investigating the correlation between polar phase fraction and ferroelectric photovoltage in Sr1-x Ba x Bi4Ti4O15 polycrystalline films, it has been found that the polar phase fraction plays a crucial role in the photocurrent intensity. At the spectrum response peak of 340 nm, the photovoltaic external efficiency can reach 28%.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
J. E. Leal-Perez, G. Herrera-Perez, G. Umoh, A. Hurtado-Macias
Summary: Sb-doped KNN is an environmentally-friendly lead-free ferroelectric with high piezoelectric response. In this study, the band gap energy, complex dielectric function, and optical properties of KNNS were evaluated. Understanding the applications of KNNS in optoelectronic devices is crucial, and the relativistic effects are often overlooked in related measurements.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Ceramics
Muhammad Aadil, Sonia Zulfiqar, Muhammad Farooq Warsi, Philips O. Agboola, Imran Shakir, Muhammad Shahid, Najeeb Fuad Al-Khalli
Summary: In this study, mesoporous and macroporous nanosheets of Ag.Co3O4 were successfully synthesized with high catalytic activity for efficient removal of toxic dyes under natural sunlight. The exceptional activity of Ag.Co3O4 sample is attributed to its novel bimodal porous structure, high surface area, narrow bandgap, good electrical conductivity, and low charge transfer resistance, showing great potential for eliminating harmful dyes from industrial effluents.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Muhammad Abdul Moiz, Abdullah Mumtaz, Muhammad Salman, Syed Wilayat Husain, Abrar H. Baluch, Muhammad Ramzan
Summary: Ab initio density functional theory calculations were used to study the electronic and optical properties of transition metal doped ZnO. Among the doped systems, Cr doped ZnO exhibited the largest reduction in bandgap and a red shift towards the visible region, making it a promising photocatalytic material for dye degradation applications.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
ChenLin Wang, MinJu Ying, Jie Lian, MingYang Wei, QingFen Jiang, Qian Li, Yu Zhang, Zhen Xu, YueMing Wang
Summary: In this study, O-polar ZnO films were prepared using molecular beam epitaxy and ion implantation was used to introduce Co ions and Sm ions into the films. Various characterization techniques were employed to study the structure, optical, and dielectric properties of the samples. The results showed changes in surface roughness and dielectric properties after ion implantation, indicating potential for application in optoelectronic devices.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Shruti Singh, Atendra Kumar, Suresh Kumar Pandey, Devesh Kumar Singh, Vinod Kumar, Manish Kumar Verma, Asha Gupta, Dhanesh Tiwary, Kamdeo Mandal
Summary: BBTO, a mixed metal bismuth-layered based oxide fabricated by chemical route, has high efficient photocatalytic activity and stable in solution. Characterized by various techniques like FTIR and SEM-EDX, it degrades organic dye efficiently under UV light following first-order kinetics.
MATERIALS TECHNOLOGY
(2022)
Article
Chemistry, Inorganic & Nuclear
S. S. Fouad, Eszter Baradacs, M. Nabil, Bence Parditka, S. Negm, Zoltan Erdelyi
Summary: In this study, a comparative analysis of TiO2/Cu/TiO2 thin films with different Cu interlayer thickness was conducted. The results showed that increasing the Cu interlayer thickness can enhance the photocatalytic activity and reduce the indirect optical band gap energy, making the films more efficient in absorbing visible light.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Xiao-Tong Sun, Ying-Yu Zhang, Yan Han, Xiao-Ping Wang, Jie Li, Jun-Yi Li, Hao-Fei Ni, Da-Wei Fu, Zhi-Xu Zhang
Summary: Organic-inorganic hybrid perovskites (OIHPs) with dielectric switching functions have attracted scientific interest. This study successfully designed and synthesized two OIHPs with both dielectric switching and semiconductor properties.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Tridip Chutia, Tanmoy Kalita, Dhruba Jyoti Kalita
Summary: The development of Pb-free alternatives for perovskite-based photovoltaics is important for environmental protection. Sn-based organic-inorganic hybrid halide perovskites are considered as the most suitable substitute for Pb-based ABX(3) perovskites due to their similar optoelectronic properties. The selection of A site cation is crucial for favorable structural and mechanical properties. The designed Sn-I based hybrid halide perovskite materials exhibit stable three-dimensional structure, thermodynamic stability, semiconductor nature, suitable optical properties, and high theoretical power conversion efficiency. The investigation is beneficial for the development of less toxic and efficient perovskite materials for optoelectronic devices.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Md Eleas Kobir, Asif Ahmed, Md Abul Hasan Roni, Unesco Chakma, Md Ruhul Amin, Akhel Chandro, Ajoy Kumer
Summary: This study investigates the potential drugs for lung cancer through the prediction of anti-cancer activity and molecular docking experiments on polysaccharide derivatives. The results show that some polysaccharide derivatives exhibit high anti-lung cancer activity, even better than approved drugs. Additionally, the protein-ligand interactions and active sites of proteins are studied, providing important clues for understanding the mechanism of anti-lung cancer effects.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Moly Rani, Ashutosh Nath, Ajoy Kumer
Summary: In-silico study has been employed to search for effective cancer drugs in breast cancer. Nine derivatives were studied and compared to FDA-approved drugs. The study revealed that three compounds had higher anticancer activity.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Engineering, Electrical & Electronic
Unesco Chakma, Ajoy Kumer, Md Abdullah Al Mashud, Md Sayed Hossain, Md Monsur Alam, Md Shariful Islam, Rubel Shaikh, Ismat Jahan Jony, Jahedul Islam
Summary: This research work investigates the properties of hafnium(IV) oxide crystals doped with Si, Ge, and Sn atoms through computational simulations. The calculation results provide insights into the band gap, density of states, and optical properties of the doped crystals. The findings reveal that doping with Si, Ge, and Sn can effectively reduce the band gap of hafnium(IV) oxide, thus enhancing its potential applications in optoelectronic devices.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2023)
Article
Chemistry, Organic
F. M. Mashood Ahamed, Sampath Chinnam, Malathi Challa, Gurushantha Kariyanna, Ajoy Kumer, Sapana Jadoun, Ahmad Salawi, Abdullah G. Al-Sehemi, Unesco Chakma, Md. Abdullah Al Mashud, Indu Kumari
Summary: A Schiff base was synthesized by reacting 2-amino-5-bromo pyridine and ethyl acetoacetate, and the electronic properties were investigated using density functional theory (DFT). The docking study revealed that the ligands L07 showed similar efficacy to standard drugs against different variants of SARS-CoV-2. Molecular dynamics study indicated that the molecule L07 exhibited better stability as an oral drug against the SARS-CoV-2 viral pathogen variants.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Physics, Condensed Matter
Mohammad Jahidul Islam, Md. Sabbir Hasan Sohag, Unesco Chakma, Ajoy Kumer, Md. Monsur Alam, Mohammed Nazrul Islam Khan
Summary: The stannite structured ZnAg2SnS4 is developed as an excellent photocatalytic material to meet the increasing demands for organic and waste water treatment. The computational screening using density functional theory with the PBE-ballpark method is performed to determine its structural and optical characteristics. The study indicates that after Fe doping, ZnAg2Sn0.93Fe0.07S4 can absorb a variety of UV radiation and exhibit potential as a photocatalyst.
ADVANCES IN CONDENSED MATTER PHYSICS
(2023)
Article
Immunology
Md. Abdullah Al Mashud, Ajoy Kumer, Nobendu Mukerjee, Akhel Chandro, Swastika Maitra, Unesco Chakma, Abhijit Dey, Shopnil Akash, Athanasiosis Alexiou, Azmat Ali Khan, Amer M. Alanazi, Arabinda Ghosh, Kow-Tong Chen, Rohit Sharma
Summary: This study investigates the potential of O-rhamnosides and Kaempferol-O-rhamnosides as inhibitors for Monkeypox virus (Mpox) and Marburg virus (MARV). Molecular modeling methods, including ADMET, molecular docking, and molecular dynamics/MD simulation, were used to assess the effectiveness of these compounds. The study found that the ligands (L07, L08, and L09) demonstrated high binding affinities to Mpox and MARV, and the compounds exhibited favorable pharmacokinetic properties. Molecular dynamics modeling identified the most favorable docked complexes involving bioactive chemicals. These findings could aid in the discovery of novel therapeutic agents for Mpox and MARV infections.
FRONTIERS IN CELLULAR AND INFECTION MICROBIOLOGY
(2023)
Article
Pharmacology & Pharmacy
Shopnil Akash, Arafat Hossain, Nobendu Mukerjee, Md. Moklesur Rahman Sarker, Mohammad Firoz Khan, Md. Jamal Hossain, Mohammad A. Rashid, Ajoy Kumer, Arabinda Ghosh, Darwin A. Leon-Figueroa, Joshuan J. Barboza, Bijaya Kumar Padhi, Ranjit Sah
Summary: During the second phase of SARS-CoV-2, a black fungus infection called Mucormycosis emerged among hospitalized COVID-19 patients, increasing the death rate. In addition, other pathogenic diseases like Monkeypox and Marburg virus have also impacted global health. Due to their severe pathogenic capabilities and rapid spread, policymakers are concerned about these pathogens. However, there are currently no standard therapies available to manage and treat these conditions.
FRONTIERS IN PHARMACOLOGY
(2023)
Article
Biochemical Research Methods
Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther
Summary: This study aims to find potential lead compounds from alkaloids with antiviral and other biological properties that selectively target the main SARS-CoV-2 protease (M-pro) for COVID-19 treatment. Several alkaloids with potential therapeutic effects were identified through assessments of antiviral activity, molecular electrostatic potential surface (MEPS), and toxicity. These alkaloids were compared to conventional antivirals and proposed as enhanced SARS-CoV-2 inhibitors.
BIOCHEMISTRY RESEARCH INTERNATIONAL
(2023)
Article
Chemistry, Physical
Unesco Chakma, Md. Hazrat Ali, Durjoy Kumar Das, Jui Rozline Boidya, Md. Barkat Ullah Khan, Md. Sultan Mahmud, Md. Likhon Hasan, Md. Rokanuzzaman, Mahadi Hassan Taraq, Zubair Ahmad, Abdul Kaiyum, Ajoy Kumer
Summary: Initially, density approximations and generalised gradient approximations (GGA) functional of DFT were used to determine the electronic structure and GGA method was found to be more accurate for calculation of band structures, DOS, PDOS, and optical properties of ZrO2, Zr-0.Si-93(0).O-07(2) and Zr0.86Si0.O-14(2) using various DFT functionals. The choice of Pseudopotential (PP) significantly affects the transferability of electrons and the norm-conserving PP was found to be the most accurate method for determining the electronic structure. Additional simulations were conducted to evaluate the nature of orbitals, as well as the chemical reactivity, quantum properties, and toxicity of the materials. The in silico study suggests that these materials are non-toxic, non-carcinogenic, and not readily biodegradable.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Multidisciplinary
Md. Hazrat Ali, Md. Abul Kalam Azad, K. A. Khan, Md. Obaidur Rahman, Unesco Chakma, Ajoy Kumer
Summary: This study investigates the crystallographic characteristics and nanostructures of silver nanoparticles extracted from natural resources. Biosynthetic silver nanoparticles were synthesized using Pathor Kuchi leaf (PKL) extract, and their crystal structures and characteristics were analyzed. The study demonstrates that the synthesis of silver nanoparticles using PKL leaf is a clean, cost-effective, environmentally sustainable, non-toxic, and efficient route. Additionally, the study reveals the potential for using low-cost natural resources in the production of silver nanoparticles.
Article
Chemistry, Applied
Mohammad Atiqur Rahman, Unesco Chakma, Ajoy Kumer, Md Rezaur Rahman, Mohammed Mahbubul Matin
Summary: This study investigates the structure, properties, and binding affinities of thioglucosides with hepatitis virus proteases. The findings suggest that thioglucosides have the potential to be developed as effective anti-hepatitis drugs.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
P. Matin, M. M. Matin, Md. R. Rahman, A. Kumer
Summary: Extensive research has shown that sugar ester (SE)-type biomolecules play important roles in various areas. This study successfully synthesized a target compound and conducted molecular docking studies to analyze its antifungal activity.
PHYSICAL CHEMISTRY RESEARCH
(2023)