Article
Biochemistry & Molecular Biology
Ife Fortunate Elegbeleye, Nnditshedzeni Eric Maluta, Rapela Regina Maphanga
Summary: This research used density functional theory to study the optical and electronic properties of three modeled TiO2 brookite clusters, showing absorption peaks around 200-400 nm and band gaps of 1.10, 2.31, and 1.37 eV for (TiO2)(5), (TiO2)(8), and (TiO2)(68) clusters respectively.
Article
Physics, Condensed Matter
J. Belosevic-Cavor, V. Koteski, V. N. Ivanovski, D. Toprek, A. Umicevic
Summary: In this study, the influence of co-doping with boron and transition metals on the photoactivity of anatase TiO2 was investigated using density functional theory calculations and the modified Becke-Johnson exchange potential. The calculations showed that co-doping is more favorable for the B-interstitial systems and under O-rich conditions. A slight decrease in band gap was observed for the B-substitutional cases. The B-interstitial systems, however, exhibited no band gap narrowing, but the presence of localized states within the band gap was noticed.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Bita Farhadi, Dexu Zheng, Lu Liu, Jishuang Liu, Haoxiang Zhang, Lei Peng, Kai Wang, Shengzhong Liu
Summary: In this study, the physical properties of XSrI3 perovskite materials under pressure conditions were investigated using density-functional theory. It was found that applying pressure resulted in a reduction in lattice parameters and enhanced atom interactions, consequently influencing band structure and electronic states. The results suggest that pressure can potentially broaden light absorption range and improve optical performance in perovskite materials.
Article
Physics, Multidisciplinary
R. Padmavathy, A. Amudhavalli, R. Rajeswarapalanichamy, K. Iyakutti
Summary: The electronic structure and optical properties of AgIn1-xGaxY2 (Y = Se, Te) were investigated using density functional theory, showing that these materials are semiconductors with mechanical stability and potential applications in solar cells and photovoltaic absorbers. Optial parameter calculations were also conducted.
INDIAN JOURNAL OF PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Tetsuro Habe, Koichi Nakamura
Summary: The research reveals the presence of excitons in the monolayer crystal and evaluates its optical property using numerical methods. Additionally, it confirms the consistency of the optical property of the bulk crystal with previous experimental results, independent of the number of layers.
Article
Physics, Condensed Matter
Marwan Alam, Hafiza Sumaira Waheed, Hamid Ullah, M. Waqas Iqbal, Young-Han Shin, Muhammad Junaid Iqbal Khan, H. Elsaeedy, R. Neffati
Summary: Researchers predicted and synthesized Janus SnSSe monolayer with semiconductor properties, possessing strong absorption suitable for solar cells and potential applications in optical devices.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Vipin Kumar, Kaptan Rajput, Debesh R. Roy
Summary: This study reports a series of new ternary two-dimensional compounds MXC3, whose stability and electronic properties have been confirmed with the support of density functional theory. Among them, the AsGeC3 compound exhibits zero bandgap nature with a Dirac cone, and shows tunable electronic properties under external electric field modulation.
Article
Chemistry, Inorganic & Nuclear
Muhammad Usman Ghani, Muhammad Sagir, Muhammad Bilal Tahir, H. I. Elsaeedy, Saima Nazir, Hussein Alrobei, Meshal Alzaid
Summary: This study tests the structural, electronic, and optical properties of RbXCl3 (X = Ge, Sn, Pb) using the Cambridge Assembly Serial Total Energy Package (CASTEP) based on density functional theory (DFT). DFT with the Generalized Gradient Approximation GGA correlational function and ultra-soft pseudo potential (PBE) is used. RbGeCl3, RbSnCl3, and RbPbCl3 are found to be in the cubic phase. The calculated band gaps of RbGeCl3, RbSnCl3, and RbPbCl3 are 1.03, 1.07, and 2.13 eV, respectively. The study also discusses the band structures, optical properties, and potential applications of the materials.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Review
Energy & Fuels
Sarawut Tontapha, Pikaned Uppachai, Vittaya Amornkitbamrung
Summary: Dye-sensitized solar cells (DSSCs) are a promising type of photovoltaic cell due to their low cost, environmental friendliness, and versatility in various applications, especially in shaded and low-light conditions. Research is focused on developing organic, inorganic, metal oxide, composite, and carbon-based materials to improve the efficiency of DSSCs, as well as exploring simple, low-cost fabrication processes using natural products for large-scale production.
FRONTIERS IN ENERGY RESEARCH
(2021)
Article
Biochemistry & Molecular Biology
Ahmad Irfan, Abul Kalam, Abdullah G. G. Al-Sehemi, Mrigendra Dubey
Summary: A series of new donor-acceptor compounds (Comp1-4) derived from benzothiazole were synthesized and characterized to tune their multifunctional properties. The effects of electron-donating and electron-withdrawing groups on optoelectronic and charge transfer properties were studied, and the influence of solvent polarity on absorption spectra was investigated. Thin films of the compounds were prepared and evaluated for charge carrier mobility and other device parameters.
Article
Chemistry, Multidisciplinary
Q. Mahmood, Umm-E Hani, Tahani Al-Muhimeed, Abeer A. AlObaid, Bakhtiar Ul Haq, G. Murtaza, Tahani H. Flemban, Hind Althib
Summary: By systematically studying the optical and transport properties of ZYbI(3), it is found that they have potential applications in solar cells due to their excellent optical characteristics and transport properties.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Crystallography
Byeong-Hyeon Jeong, Minwoo Jeong, Youbin Song, Kanghyeon Park, Ji-Sang Park
Summary: The stability and electronic structure of II-IV-V-2 materials were investigated using first-principles density functional theory calculations, revealing preferences for specific polymorphs and ideal band gaps for photovoltaic applications. Experimental synthesis of screened materials was reported, with ZnGeAs2 showing high absorption coefficient suitable for thin-film solar cells. The higher stacking fault energy in ZnGeAs2 compared to others is consistent with its larger formation energy difference between 2H and 3C polymorphs.
Article
Chemistry, Physical
Ratshilumela S. Dima, Lutendo Phuthu, Nnditshedzeni E. Maluta, Joseph K. Kirui, Rapela R. Maphanga
Summary: Research has shown that the brookite polymorph of TiO2 is gaining attention in dye-sensitized solar cells, with studies finding that doping and co-doping with nonmetals can lead to redshift in absorption spectra on the (210) TiO2 brookite surfaces. Among the dopants, C-doped and C-N co-doped surfaces exhibit superior absorption in the visible region compared to the other surfaces with different dopants.
Article
Nanoscience & Nanotechnology
Mohamed A. Abdelati, Mohamed M. Fadlallah, Yosr E. E-D Gamal, Ahmed A. Maarouf
Summary: This study investigated the structural stabilities and optical properties of graphene quantum dots (GQDs) and holey GQDs with different sizes, edge terminations, and pore passivations using density functional theory (DFT) and time dependent DFT. Results showed that the optical spectra of GQDs primarily depend on their size, while pore passivation has the biggest effect on the absorption spectra of holey GQDs. These findings can be applied in the development of promising materials for various applications, such as biological sensors and optoelectronic devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Praful S. Patil, Nagaiyan Sekar
Summary: This study theoretically investigates the nonlinear optical properties of natural hydroxyanthraquinones using the DFT method, and the results indicate that these compounds exhibit appreciable NLO properties. The computational results are consistent with the reported experimental results.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Energy & Fuels
Karina Khan, Ushma Ahuja, Amit Soni, Jagrati Sahariya
Summary: This paper presents first principle investigations on the structural and optoelectronic properties of pure, n-type, p-type, and co-doped MgSiP2 chalcopyrite compounds. The results obtained from density functional theory calculations are consistent with previous experimental and theoretical data, confirming the accuracy of the computations. The electronic and optical responses of the compounds were analyzed, showing significant changes in energy band gap and absorption range, especially in the co-doped compound, suggesting their potential for photovoltaic applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
Hansraj Karwasara, K. C. Bhamu, Sung Gu Kang, A. K. Kushwaha, D. P. Rai, Subrahmanyam Sappati, J. Sahariya, Amit Soni
Summary: This study investigates the structural, mechanical, electronic, optical, thermoelectric properties, and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds using first-principles density functional theory (DFT). The results show that both compounds have potential for applications in photovoltaic and thermoelectric fields, with a calculated SLME of 26.8% for Ba2SbNbO6 indicating it as a promising candidate for single-junction solar cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Energy & Fuels
Anupam Agrawal, Shahbaz A. Siddiqui, Amit Soni, Ganesh D. Sharma
Summary: Dye-sensitized solar cells are globally investigated for their low-cost, simple fabrication, flexibility, and suitability for various applications. This paper presents a comprehensive study on the components of DSSC, including MOS, dye, electrolyte, sealing material, and CE, to enhance its performance and provide direction for highly efficient DSSC construction.
Article
Engineering, Electrical & Electronic
Karina Khan, Amit Soni, Ushma Ahuja, Jagrati Sahariya
Summary: This paper investigates the impact of mono and co-doping of Sr/Sn on the electronic, optical, and structural properties of MgGeN2. The potential of pure and doped compounds in optoelectronic applications is explored. It is observed that doping of Sr/Sn reduces the band gap of MgGeN2, and the energy gap decreases with co-doping of Sr and Sn. The optical properties of pure and doped compounds are discussed in terms of their potential for optoelectronic applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Optics
Aditi Gaur, B. R. Bhagat, Jagrati Sahariya, Amit Soni, Alpa Dashora
Summary: A series of novel, low-cost materials SrSnX2 (X=N, P, Sb, As, Bi) were investigated for their structural, electronic, and optical properties using density functional theory. The results suggest that SrSnN2 has a direct band gap of 1.94 eV, while other materials in the series exhibit a natural intermediate band, increasing absorption in the visible energy region. The effective mass of electrons, effective densities of conduction and valence states of these materials are comparable to typical photovoltaic materials. SrSnBi2 shows promising potential as a candidate for photovoltaics, with a high open-circuit voltage, fill factor, and efficiency under one sun condition. The calculated band-edges indicate their potential as efficient photo-electrocatalysts for water splitting. Overall, the natural intermediate band gap-materials show promise for low-cost and efficient photovoltaic and photoelectrocatalytic applications.
Article
Physics, Multidisciplinary
Karina Khan, Kamal N. Sharma, Amit Soni, Jagrati Sahariya
Summary: A series of Ca-based novel chalcopyrite compounds were investigated for their electronic and optical properties using the full-potential linearized augmented plane wave method with the precise exchange and correlation functional of TB-mBJ. The semiconducting nature of the compounds was revealed by computed energy bands and density of states. The bandgaps of the CaXY2 (X = Ge, Sn; Y = N, P, As) compounds were found to be in the energy range of 1.60-3.74 eV. The frequency dependent optical properties and absorption spectra of these compounds were also studied.
Article
Materials Science, Multidisciplinary
Monika Rani, Kishor Kumar, Sunil Kumawat, Amit Soni, Jagrati Sahariya, Gunjan Arora, B. L. Ahuja
Summary: The electronic structure and momentum densities of three possible phases (α, β, and γ) of LiAlH4, a hydrogen storage material, were investigated using the LCAO scheme within the DFT framework. The computed energy bands and density of states revealed that all three phases possessed wide band gaps ranging from 3.59 to 6.64 eV. Experimental Compton profile measurements were performed on the most stable α-phase and compared with theoretical calculations using different exchange and correlation potentials, showing good agreement with the B3LYP hybrid functional-based CP. The analysis of Mulliken's population and valence electron charge density indicated that the ionic character followed the descending order of γ-phase > α-phase > β-phase. Additionally, the electronic and optical response of LiAlH4 were computed using the mBJ scheme of FP-LAPW method, suggesting its use as an absorptive material for ultraviolet radiations. The bonding nature of the Al-H bond and Li+-[AlH4]? was also elucidated using the electron localization function.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Shikha Sharma, Karina Khan, Mamta Soni, Ushma Ahuja, Amit Soni, Jagrati Sahariya
Summary: The effect of Rb and Cs doping on the electronic structure of CuInSe2 chalcopyrite was investigated. Doping with Rb and Cs increased the band gap of CuInSe2, reaching a maximum value of 1.16 eV with 25% Rb doping. The doped compounds exhibited suitable forbidden gaps for optoelectronic and photovoltaic applications. Various optical properties were studied to understand the optical performance of the doped compounds. The density functional theory was used for all investigations. The results showed that Rb and Cs doping enhanced the optoelectronic response of CuInSe2 for its application in photovoltaic and optoelectronic devices.
Article
Physics, Multidisciplinary
Hansraj Karwasara, Karina Khan, Nirajan Pant, Rabin Acharya, Rajendra Adhikari, Shaimaa A. M. Abdelmohsen, Ashraf M. M. Abdelbacki, Amit Soni, Jagrati Sahariya
Summary: The mechanical, electronic, and optical properties of the double perovskite compound Ba2AgIO6 have been studied using density functional theory. The compound's mechanical stability was examined by computing elastic constants, Young's modulus, bulk modulus, and shear modulus. The calculated electronic properties showed that Ba2AgIO6 is a direct band gap semiconductor. The optical properties were analyzed using energy dependent dielectric tensor, absorption, reflection, refraction, and energy loss spectra. The study concluded that Ba2AgIO6 is suitable for various photovoltaic and optoelectronic applications.
Article
Materials Science, Multidisciplinary
Madeeha Riaz, Manahil Najam, Hina Imtiaz, Farooq Bashir, Tousif Hussain
Summary: This study focuses on the structural and biological analysis of Zn-Cu based biodegradable alloys for orthopedic applications. The results indicate that the alloys have good electrical conductivity and biocompatibility, with potential for promoting bone growth and healing process. Additionally, the alloys exhibit a low corrosion rate and improved corrosion resistance.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Rijo Rajeev, Sk Safikul Islam, Anitha Varghese, Gurumurthy Hegde, Suryasarathi Bose
Summary: In this study, a facile and selective electrochemical sensor was developed for the sensing of guanosine. The sensor utilized a unique porous structure and ordered framework, enabling linear detection of guanosine concentration in the range of 0.123-720 μM under specific conditions.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Rafael V. M. Freire, Dominique Celeste de A. Dias, Jose Yago Rodrigues Silva, Dayane Kelly Dias do Nascimento Santos, Larissa T. Jesus, Ricardo O. Freire, Severino A. Junior
Summary: This study reports the extraction and isolation of euphol from nature, its adsorption in nanosized ZIF-8, and the efficacy of this system against cancer cells. Experimental and simulation results show that ZIF-8 can enhance the effectiveness of euphol against cancer cells and selectively target cancer cells.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Manal A. Awad, Awatif A. Hendi, Maha M. Almoneef, Maymunah Alwehaibi, Khalid M. Ortashi, Wadha Alenazi, Fatimah S. Alfaifi, Shareefa Alahmariye, Asma Alangery, Warda Ali Alghoubiri, Haia Aldosari
Summary: In this study, magnesium-doped zinc oxide nanoparticles were synthesized and characterized. The research findings show that magnesium doping can alter the crystal structure and optical properties of zinc oxide, while enhancing its dielectric constant.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
F. J. Willars-Rodriguez, I. R. Chaverz-Urbiola, M. A. Hernandez-Landaverde, A. Zavala-Franco, E. A. Chavez-Urbiola, P. Vorobiev, Yu V. Vorobiev
Summary: This study focuses on manganese doped CdS thin films synthesized by chemical bath deposition. The incorporation of Mn2+ cations in CdS was found to influence the crystalline structure, morphology, and optoelectronic properties. Doped thin films exhibited a uniform hexagonal structure, changed growth orientation, and showed scale-like and needle-like morphologies. The bandgap and rectification speed of Schottky diodes were modified by introducing manganese. This study suggests the potential for affordable high-speed optoelectronic devices.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Mehdi Javidi, Hooman Karimi Abadeh, Fatemeh Namazi, Hamid Reza Yazdanpanah, Narjes Shirvani Shiri
Summary: This study investigated the synergistic effect of temperature, solution velocity, and sulphuric acid concentration on the corrosion behavior of carbon steel using response surface methodology. The results showed that temperature affected anodic reactions, solution velocity influenced cathodic reactions, and acid concentration altered the corrosion mechanisms by changing the properties of the surface layer.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
R. Sakthivel, Thirumoorthy Kulandaivel, Kirankumar Venkatesan Savunthari, K. Mohanraj, Hans-Uwe Dahms, Aswin kumar Anbalagan, Manjunath Rangasamy, Kien-Voon Kong
Summary: In this study, saturated fatty acids were incorporated with silane to modify viscose fabric, resulting in superhydrophobic and superoleophilic properties. The modified fabric showed excellent separation efficiency for oil and organic solvents, with high absorption capacity. The modified fabric also exhibited durability and retained its properties in harsh conditions.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Wei Zhang, Hong Lei, Wenqing Liu, Zefang Zhang, Yi Chen, Xiaogang Hu, Xiangshan Ye
Summary: In this study, EDTA-grafted alumina composite abrasives were produced by a two-step process for the CMP of sapphire substrates. Experimental results showed that the modified abrasives exhibited better dispersion properties and significantly improved polishing efficiency, with higher material removal rates and lower surface roughness. The combination of chemical reaction and mechanical action enhanced the CMP performance.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Shumaila Rafaqat, Bushra Perveen, Warda Raqba, Warda Imran, Arshad Hussain, Naeem Ali
Summary: This study developed a MnP-based biosensor for quantitative measurement of dye concentrations using electrochemical signals. The effects of two different dyes on MnP activity were investigated, with one dye showing inhibitory effects and the other dye having no effect. The study demonstrates the potential application of enzyme-based biosensors in dye detection and toxicological monitoring.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Jinyan Shi, Oguzhan Yavuz Bayraktar, Baris Bayrak, Burak Bodur, Ali Oz, Gokhan Kaplan, Abdulkadir Cuneyt Aydin
Summary: The elemental composition of precursors is crucial for the performance development of geopolymers. The use of lime instead of metakaolin increases the fluidity and mechanical properties of geopolymers, while the addition of gypsum decreases them. Furthermore, higher lime content exacerbates the negative effect of gypsum.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Aayush Gupta, Kaveri Ajravat, Loveleen K. Brar, O. P. Pandey, Pandey Rajagopalan
Summary: This study focuses on the performance of Mn3O4-ZnO composite material in wastewater treatment and energy storage applications, and presents a detailed comparative analysis. Results show that the composite material with equal concentrations of Mn3O4 and ZnO exhibits excellent photocatalytic activity and high capacitance.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
V. Murugabalaji, Matruprasad Rout, Harsh Soni, Biranchi Narayan Sahoo
Summary: This study focuses on the corrosion characteristics of AA 7075 and AA 7075 based hybrid composite fabricated using stir casting and hot rolling techniques. The results show that the hybrid composite produced by hot cross rolling exhibits better corrosion resistance compared to the base metal. The addition of a small amount of graphite improves the bonding between the matrix and reinforcements, and the hot cross rolling enhances this bonding, leading to the formation of a strong passivation oxide layer and increased charge transfer resistance, thereby improving corrosion resistance.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Fangkun Ning, Qinghao Shi, Shuping Kong, Weitao Jia, Lifeng Ma
Summary: The paper investigates a new method of rolling sheets with variable chamfering amounts in both the transversal and normal directions. The feasibility of the technological process was tested through simulation and compared with experimental results. Three important process parameters, temperature, stress, and flow velocity, were used to evaluate the effects on chamfering amount before determining the optimal angle. The spread formula for evaluating the shape quality of the plate after ECR was obtained through testing and theory.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Aqeel Abbas, M. A. Hussein, Mohamed Javid
Summary: In this study, the AM60 magnesium alloy was processed using high-energy ball milling, and the results showed that different reinforcement agents had certain effects on particle size, crystallite size, lattice strain, and dislocation density.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
D. S. Mahmoud, E. M. Eldesouki, W. M. Abd El-Gawad
Summary: The development of flexible and lightweight microwave-absorbing materials has become a trendy topic. This study focuses on enhancing the microwave-absorbing performance of butadiene-acrylonitrile rubber (NBR) by incorporating novel reinforcing nanofillers. The results show that the NBR nanocomposite with a loading of 16 parts per hundred rubber (phr) of LiFe 20%/Si has the best microwave-absorbing performance.
MATERIALS CHEMISTRY AND PHYSICS
(2024)
