Article
Chemistry, Physical
Peter Kirenga, Stelyus L. Mkoma, Sixberth Mlowe, Yohana Msambwa, Lucy W. Kiruri, Fortunatus R. Jacob, James E. Mgaya, Grace A. Kinunda, Geradius Deogratias
Summary: A series of sensitizers with D-pi-pi-A architectural framework have been fine-tuned through the variation of heteroatoms in the pi-spacers. The geometrical and electronic properties were investigated, and it was found that chalcogen heteroatoms improved absorption. The binding energies of sensitizers on the dye-TiO2 interface were stable.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Assia Bourouina, Maammar Rekis
Summary: Theoretical calculations and comparative studies show that the D-D'-pi-A organic dye with two donors has great potential in solar cells.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Spectroscopy
Vipin Kumar, Simplice Koudjina, Pankaj Verma, Prabhakar Chetti
Summary: The aim of this study is to analyze the charge transport and optoelectronic characteristics of all isomers of benzodifuran (BDF) for organic electronic devices, with the goal of identifying suitable materials for organic photovoltaic devices. Density functional theory (DFT) calculations were conducted for all potential BDF isomers and compared with experimental data. Time Dependent-Density Functional Theory (TD-DFT) was used to calculate absorption and HOMO-LUMO energy levels. The ionization potentials (IP), reorganization energies (hole and electron), and electron affinities (EA) of all isomers were investigated to understand their electronic charge transport properties.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemical Research Methods
Alvina Rasool, Beriham Basha, Abraham Elmushyakhi, Ismail Hossain, Attiq Ur Rehman, Muhammad Ans
Summary: In this study, five small donor molecules (ACR-TPA-X1, ACR-TPA-X2, ACR-TPA-X3, ACR-TPA-X4, ACR-TPA-X5) were synthesized by modifying the methoxy groups on a model molecule (ACR-TPA-R) with thiophene bridged acceptor moieties. Computational studies were conducted using the B3LYP/6-31G(d,p) model. The morphological changes resulted in a reduced energy gap (Eg) of 1.77-2.51 eV compared to the model (ACR-TPA-R1/43.84 eV). ACR-TPA-X2 exhibited the highest absorption peak at 776 nm. ACR-TPA-X4 showed the best compatibility with dichloromethane (DCM). ACR-TPA-X1 displayed the highest open-circuit voltage (V-OC) of 1.21 eV. Among all variants, ACR-TPA-X1 had the highest power conversion efficiency (PCE) of 23.42%. ACR-TPA-X4 exhibited the highest electron mobility (0.00370 eV), while ACR-TPA-X5 had the highest hole mobility (0.00324 eV) among all tested materials. These findings highlight the value of the methods used and provide a new pathway for the development of efficient small donors for organic solar cells (OSCs) and hole transport materials (HTMs) for perovskite solar cells (PSCs).
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Stelyus L. Mkoma, Yohana Msambwa, Fortunatus R. Jacob, Lucy W. Kiruri, Grace A. Kinunda, Sixberth Mlowe, Geradius Deogratias
Summary: Molecular engineering of dyes is an effective approach for enhancing the photovoltaic power conversion efficiency of dye-sensitized solar cells (DSSCs). This study investigated the properties of para-substituted triphenylamine-based dyes using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods, revealing the significant impact of anchoring groups and substituents on dye absorption, with electron-donating substituents enhancing optoelectronic properties.
STRUCTURAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Arunkumar Ammasi, Anbarasan Ponnusamy Munusamy, Mohd Shkir
Summary: This study investigates the computational studies of PO3H2, CONHOH, and SO2H molecules for optoelectronic applications based on tetrahydroquinoline dye. The molecular structures, energy levels, optical properties, and photovoltaic parameters are discussed in detail using density functional theory methods. The results show that the optoelectronic properties of the molecules can be tuned by changing the acceptor position. The TD-omega B97XD and 6-31G(d) combined functionals provide reliable effects for the dye C1-1. The A1 dye with PO3H2 exhibits better photovoltaic properties. Additionally, the NLO properties of the A1-A3 chromophores are calculated. This study provides valuable reference for the molecular proposal of tetrahydroquinoline dyes in optoelectronic applications.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Biochemical Research Methods
L. S. Barbosa, E. Moreira, A. R. Lopes, A. L. A. Fonseca, D. L. Azevedo
Summary: This paper investigates the structural, electronic, and optical properties of cubane and cubanoids using Density Functional Theory. Cubanoids, derived from cubane, show exceptional stability and promising electronic properties, with absorption of light in the visible region. Extrapolation of thermodynamic properties suggests that some of these structures could spontaneously synthesize at room temperature.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Applied
Ali A. Alkathiri, A. A. Atta, Moamen S. Refat, Sonam Shakya, A. M. Hassanien, Saud A. Algarni, Emad M. A. Ahmed, Sultan E. Alomariy, Mohammed Alsawat, Norah Algethami
Summary: This study investigated the structural, electrical conductivity, and dielectric relaxation properties of yttrium (III) oxide. The material was found to have a crystalline cubic phase and a nearly constant loss mechanism. The complex conductivity of yttrium (III) oxide was found to increase with increasing frequency.
JOURNAL OF RARE EARTHS
(2023)
Article
Chemistry, Multidisciplinary
Junais Habeeb Mokkath
Summary: In this study, the impact of the adsorption of ethanol and pentanol molecules on the optical properties of a calcite surface was investigated using density functional theory. The formation of a well-ordered monolayer and modulations in the photoabsorption spectra and circular dichroism spectra were observed. These findings provide valuable insights into the structural and optical features of calcite-based systems at the atomic level.
Article
Spectroscopy
P. Noudem, D. Fouejio, C. D. D. Mveme, F. Tchangnwa Nya, S. S. Zekeng
Summary: In this study, the optical, electronic, and thermodynamic properties of the two stable isomers of Methyl Methacrylate monomer were investigated using DFT and TD-DFT methods. The findings highlight the good optoelectronic properties and stability of this compound, suggesting its potential use in piezoelectric and pyroelectric materials.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Rene Costa, Ohoud S. Al-Qurashi, Nuha Wazzan, Alexander Pogrebnoi, Tatiana Pogrebnaya
Summary: This study combines natural betanidin or decarboxylated betanidin dyes with a synthetic dye to improve the optoelectronic properties for DSSCs application. The designed sensitisers achieved a broader coverage of the solar spectrum and greater light-harvesting efficiency compared to individual dyes. The attachment of dye complexes to TiO2 cluster and their electronic properties were also analyzed.
MOLECULAR SIMULATION
(2022)
Article
Engineering, Electrical & Electronic
Ayesha Naveed, Rasheed Ahmad Khera, Urwah Azeem, Iqra Zubair, Afifa Farhat, Ali Raza Ayub, Javed Iqbal
Summary: Four new BDTS-2DPP based donor molecules with different non-fullerene end-capped acceptor units were designed and studied computationally. Results show that these molecules outperformed the reference molecule in terms of various optical and electronic properties, with BDTS3 exhibiting the highest absorption peak and smallest band gap.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Polymer Science
Kinza Jaffar, Zainab Mufarreh Elqahtani, Qaba Qusain Afzal, Muhammad Ans, Saima Riaz, Muhammad Asif Tahir, Javed Iqbal, Zakaria M. M. Mahmoud, Z. A. Alrowail, M. S. Al-Buriahi
Summary: This research project focuses on the quantum chemical study and DFT analysis of triphenyl diamine based molecules, aiming to enhance the efficiencies of organic solar cells. The computational simulations conducted at the molecular level provide valuable insights into the photovoltaic features of the investigated compounds. The proposed molecules exhibit promising performance metrics computationally, suggesting their potential use in creating effective solar cells.
Article
Materials Science, Multidisciplinary
Mechalu Abebe Adose, Endale Teju Bedada, R. Ramamoorthy, S. Ramalingam, Ephrem Taddesse, Boobalan Maria Susai
Summary: Organic semiconductors play an important role in flexible and thin-film electronics. This study focuses on the theoretical investigation of new organic materials for organic electronics, optimizing their optoelectronic properties. The results show that by substituting different donor-acceptor groups and extending the benzothiazole ring, the performance of these materials can be significantly improved.
Article
Chemistry, Physical
M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, Ahmad Irfan
Summary: The compound 6-acetyl-2H-1,4-benzoxazin-3(4H)-one was analyzed using DFT method and vibrational spectroscopy. The study involved the computation of vibrational wavenumbers, optimization of geometry, analysis of properties in different solvents, investigation of inter and intra molecular reactions, and observation of drug-like parameters and biological nature through molecular docking studies.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Ananta Dutta, Surjya K. Pal, Sushanta K. Panda
Summary: In the realm of micro-Friction Stir Welding (FSW), this study investigates the influence of pinless and pin tool on hook formation, temperature evolution, and bonding mechanisms. The study reveals that pin tool improves joint strength and reduces axial force during traversing. Pin tool also exhibits a higher proportion of recrystallized grains compared to pinless tool, resulting in better weld quality.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Abdelmalek Habes, Mehdi Derradji, Oussama Mehelli, Fouad Benaliouche, Slimane Abdous, Youcef Medjaouri, Nour Chirine Abderrahim, Hakima Fodil, Mohamed El Amine Kadi
Summary: In recent years, there has been significant progress in advancing nanomaterials with exceptional properties for electromagnetic (EM) wave absorption. This study investigates the application of a novel thermosetting phenolic resin as a polymeric matrix for EM shielding, highlighting the enhancement of stability with the incorporation of zinc oxide nanoparticles.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Xiaoxing Zhang, Yongchao Luo, Kai Xu, Weihao Liu, Shuangshuang Tian, Benli Liu, Jiahao Wang, Feng Hu
Summary: This study calculates and analyzes the adsorption performance and sensing characteristics of Cu-MoTe2 for SF6 decomposition components. The results show that Cu-MoTe2 chemisorbs SO2 and H2S, while physisorbs SOF2. Cu-MoTe2 has the potential to be used as a chemical sensor material.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Xin Qu, Xinyu Sang, Yarong Lv, Ce Wang, Ping Hu, Quanyi Guo, Yong Liu
Summary: In this study, a PLLA-COI multilayer nanofiber membrane was prepared to prevent peritendinous adhesion, and it was found to have good cell compatibility and anti-adhesion effect, effectively promoting the recovery of Achilles tendon injury.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Ching-Yuan Ho, Chen-Yi Su, Wei-Zhe Hu
Summary: An equivalent electrical circuit (EEC) is established to understand the droplet-base electricity generation (DEG) mechanism, using voltage-time curve decomposition. The concept of Debye length is introduced to explain charge density at the interface between the ionic droplet and the PTFE surface. This study provides valuable insights into the exponential decay of output voltage and the improvement of solar panel performance in alternating rainy and dry weather through correct circuit design.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Iori Ono, Takeo Oku, Atsushi Suzuki, Sakiko Fukunishi, Tomoharu Tachikawa, Tomoya Hasegawa
Summary: The effects of adding rubidium (Rb) and ethylammonium (CH3CH2NH3, EA) to guanidinium [C(NH2)3, GA] based CH3NH3PbI3 perovskite solar cells were investigated. The lattice constants and (100)-orientation of EA and Rb-modified perovskite crystals increased compared to the as-prepared perovskite. The addition of GA and EA effectively improved the photovoltaic properties of the device under indoor light conditions.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Xuewu Li, Hongxing Wang, Zhiguo Xing, Yanfei Huang, Weiling Guo, Haidou Wang, Yanfang Zhang, Longlong Zhou
Summary: This study prepared a novel composite antireflective structure with slotted holes using FDTD simulation combined with femtosecond laser design to further improve the infrared anti-reflective performance. The results show that the antireflection performance of the simulated groove-hole composite structure is better than that of the individual groove and hole structures, and the nanoparticle structures can further improve the antireflection performance in the infrared region.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Sepideh Soltani, Hajar Ghanbari, S. Mohammad Mirkazemi
Summary: In this study, h-BN and r-BN structures were synthesized through controlled nitridation. The h-BN exhibited sheet-like morphology, while the r-BN formed needle-like hollow structures.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Wanying Zhang, Xiaoyuan Wang, Yibo Ai, Weidong Zhang
Summary: This study investigates the impact of oxygen corrosion on the mechanical properties of uranium and uranium alloys and develops a feature-guided decision tree algorithm for prediction. The research highlights crucial correlations discovered through feature engineering, improving the performance of machine learning models. The mechanical properties of uranium and uranium alloys after oxygen corrosion are successfully predicted with a prediction error of less than 5%.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Qiong Cheng, Yao Zhao, Juntao Zhuang, Ahmad M. Alshamrani
Summary: This study presents a model to simulate the transient dynamics of a car's hood door during an accident, with reinforced structure in the axial direction using graphene nanoplatelets. The results are verified through comparison with open-source results and deep neural networks. The study highlights the importance of graphene nanoplatelets in the composite system's transient and forced vibrations, and provides valuable suggestions for future structural designs.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Rostyslav Nizinkovskyi, Thorsten Halle, Manja Krueger
Summary: Cu-precipitation in reactor pressure vessel steels is a major concern for the degradation of mechanical properties. This study develops and implements a non-local phase-field model to investigate the equilibrium morphology of precipitates in the over-aged state. The model confirms that the precipitates should have an oblate lath-like shape, which is supported by experimental data. The orientation of the precipitates is consistent with literature. The mechanism of morphology accommodation is explained using the invariant-line method. However, the equilibrium values of elongation significantly deviate from experimental data, likely due to the metastable state of the precipitates during the coarsening process.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Xiaowei Li, Yafei Liu, Shiyu Luan, Deqing Ma, Xiaoyu Liu, Qiangbing Liu, Jinhui Wang
Summary: In this study, the hot deformation behavior of as-cast Mg-2Ho binary alloy under different strain rates and deformation temperatures was systematically studied. The microstructure and dynamic recrystallization mechanisms were analyzed using SEM and EBSD techniques. A strain-compensated Arrhenius constitutive equation and a PSO-BP ANN model based on machine learning were established to analyze the flow behavior. The experimental results showed that the flow stress decreased with increasing temperature and decreasing strain rate. The PSO-BP ANN model demonstrated good accuracy in predicting flow stress.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Jiaxin Liu, Guangkai Liao, Zhenyan Xie, Bowen Li, Lingna Cui, Yuejun Liu
Summary: This study investigated the rheological behavior of polyamide 6 (PA6) film during biaxial stretching and found that the elastic-plastic deformation during stretching affected the stress rebound or relaxation during heat setting. The relaxation spectrum and activation energy spectrum were calculated, revealing the process of stress relaxation as energy release and stress rebound as energy absorption. The results provide theoretical guidance for understanding the biaxial stretching deformation mechanism of polymer films.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Monisha Manathanath, Benu George, Juraij Kandiyil, Subramaniam Sujatha, Suchithra Tharamel Vasu, Sujith Athiyanathil, Unnikrishnan Gopalakrishna Panicker
Summary: This study explores a method that combines a biodegradable polymer scaffold with a photosensitizer for antibacterial photodynamic therapy. The results show a high inhibition rate against E. coli and S. aureus using this method.
MATERIALS TODAY COMMUNICATIONS
(2024)
Article
Materials Science, Multidisciplinary
Mohammad Hemmat Esfe, S. Ali Eftekhari, S. Mohammad Sajadi, Mohammad Hashemian, Soheil Salahshour, Seyed Majid Motallebi
Summary: In this study, an artificial neural network was used to predict the dynamic viscosity of MWCNT-ZnO (25:75)/SAE 10W40 oil nano-lubricant. The temperature, shear rate, and solid volume fraction were found to have significant effects on the dynamic viscosity, with shear rate being the most influential parameter.
MATERIALS TODAY COMMUNICATIONS
(2024)