A precisely specified compositional landscape of two distinct ferroelectric systems – morphotropic phase boundary (MPB) – possesses ultrahigh piezoelectricity, where generically a flat energy profile is favoured under thermodynamic consideration. A more exotic and technologically appealing phase is unlocked when ternary-based morphotropic phase boundary compositions are formulated via revisiting the thermal and compositional stability. Local structure heterogeneity is another generic route towards optimization of the piezoelectric performance via rare earth doping, as rare-earth doping introduces the local structural distortions. To enhance piezoelectric response, we adopt rare earth Sm3+ doping into ternary based morphotropic phase boundary 0.55Pb(Ni1/3Nb2/3)O3–0.135PbZrO3–0.315PbTiO3 samples. The effect of Sm3+doping on the structure, microstructure, dielectric, ferroelectric and piezoelectric properties of 0.55Pb(Ni1/3Nb2/3)O3–0.135PbZrO3–0.315PbTiO3 were investigated. Dielectric spectroscopy and order parameter analysis collectively reveal that the free energy landscape of morphotropic phase boundary is further softened via local structural heterogeneity, enabled via rare earth doping. As a result of free energy flattening, dielectric and piezoelectric responses of Sm3+ doped system are significantly enhanced. Piezoelectric coefficient increases from 545pC/N (x = 0%) to 810pC/N (x = 1%) with Sm3+ doping. Observed results suggest that the piezoelectric and ferroic performances of morphotropic phase boundary based 0.55Pb(Ni1/3Nb2/3)O3–0.135PbZrO3–0.315PbTiO3 can further be improved by hetero-structural tuning via optimized rare earth doping.
{"title":"Evolution of local heterogeneity towards flat free energy landscape: Optimization of piezoelectric response in PNN-PZ-PT at morphotropic phase boundary","authors":"Shubham Modgil , Varun Kamboj , Mukul Kumar , Arun Kumar Singh , Shobhna Dhiman , Gyaneshwar Sharma , OP Thakur , Sanjeev Kumar","doi":"10.1016/j.chphi.2025.100840","DOIUrl":"10.1016/j.chphi.2025.100840","url":null,"abstract":"<div><div>A precisely specified compositional landscape of two distinct ferroelectric systems – morphotropic phase boundary (MPB) – possesses ultrahigh piezoelectricity, where generically a flat energy profile is favoured under thermodynamic consideration. A more exotic and technologically appealing phase is unlocked when ternary-based morphotropic phase boundary compositions are formulated via revisiting the thermal and compositional stability. Local structure heterogeneity is another generic route towards optimization of the piezoelectric performance via rare earth doping, as rare-earth doping introduces the local structural distortions. To enhance piezoelectric response, we adopt rare earth Sm<sup>3+</sup> doping into ternary based morphotropic phase boundary 0.55Pb(Ni<sub>1/3</sub>Nb<sub>2/3</sub>)O<sub>3</sub>–0.135PbZrO<sub>3</sub>–0.315PbTiO<sub>3</sub> samples. The effect of Sm<sup>3+</sup>doping on the structure, microstructure, dielectric, ferroelectric and piezoelectric properties of 0.55Pb(Ni<sub>1/3</sub>Nb<sub>2/3</sub>)O<sub>3</sub>–0.135PbZrO<sub>3</sub>–0.315PbTiO<sub>3</sub> were investigated. Dielectric spectroscopy and order parameter analysis collectively reveal that the free energy landscape of morphotropic phase boundary is further softened via local structural heterogeneity, enabled via rare earth doping. As a result of free energy flattening, dielectric and piezoelectric responses of Sm<sup>3+</sup> doped system are significantly enhanced. Piezoelectric coefficient increases from 545pC/N (<em>x</em> = 0%) to 810pC/N (<em>x</em> = 1%) with Sm<sup>3+</sup> doping. Observed results suggest that the piezoelectric and ferroic performances of morphotropic phase boundary based 0.55Pb(Ni<sub>1/3</sub>Nb<sub>2/3</sub>)O<sub>3</sub>–0.135PbZrO<sub>3</sub>–0.315PbTiO<sub>3</sub> can further be improved by hetero-structural tuning via optimized rare earth doping.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100840"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-23DOI: 10.1016/j.chphi.2025.100841
Mansi Rana, Preetika Sharma
To improve the efficiency of conventional silicon photovoltaic (PV) cells, silicon is being replaced by graphene material which not only reduces the reflectance of solar energy but also supports full spectrum solar coverage. In this design, both n-type and p-type silicon layers in the PV cell are replaced by doped graphene layers. Nitrogen (N) doped graphene in n-type layer and boron (B) doped graphene in p-type layer are incorporated as n-type and p-type layer in PV cell. N-type materials enhance the conductivity of a semiconductor by increasing the number of available electrons while p-type materials increase conductivity by increasing the number of holes present in the semiconductor. This structure is then studied for its electronic properties such as band structure (BS), density of states (DOS), projected density of states (PDOS) and geometrical stability using density functional theory (DFT) implemented in Quantum ATK (Synopsis) (P-2019.03-SP). Additionally, its potential for high power conversion efficiency (ŋ), fill factor (FF), and maximum power output (Pmax) is evaluated using the one-diode model in MATLAB. The results obtained are varied for changes in temperature (T) and solar irradiance (G). For instance, at T = 25 °C and G = 1000 W/m², conventional silicon PV cells achieve a maximum power output (Pmax) of 233.8066 W, fill factor (FF) of 76.04 %, and η of 19.21 %. In contrast with graphene based PV cell, a Pmax of 258.9621 W, FF of 84.62 % and η of 21.29 % are obtained. It can be concluded that graphene in layers of a PV cell can act as an ideal energy conversion system to promote various optoelectronic devices such as light-emitting diodes and photodetectors.
{"title":"Improving photovoltaic performance through doped graphene heterostructure modules","authors":"Mansi Rana, Preetika Sharma","doi":"10.1016/j.chphi.2025.100841","DOIUrl":"10.1016/j.chphi.2025.100841","url":null,"abstract":"<div><div>To improve the efficiency of conventional silicon photovoltaic (PV) cells, silicon is being replaced by graphene material which not only reduces the reflectance of solar energy but also supports full spectrum solar coverage. In this design, both n-type and p-type silicon layers in the PV cell are replaced by doped graphene layers. Nitrogen (N) doped graphene in n-type layer and boron (B) doped graphene in p-type layer are incorporated as n-type and p-type layer in PV cell. N-type materials enhance the conductivity of a semiconductor by increasing the number of available electrons while p-type materials increase conductivity by increasing the number of holes present in the semiconductor. This structure is then studied for its electronic properties such as band structure (BS), density of states (DOS), projected density of states (PDOS) and geometrical stability using density functional theory (DFT) implemented in Quantum ATK (Synopsis) (P-2019.03-SP). Additionally, its potential for high power conversion efficiency (ŋ), fill factor (FF), and maximum power output (P<sub>max</sub>) is evaluated using the one-diode model in MATLAB. The results obtained are varied for changes in temperature (T) and solar irradiance (G). For instance, at <em>T</em> = 25 °C and G = 1000 W/m², conventional silicon PV cells achieve a maximum power output (P<sub>max</sub>) of 233.8066 W, fill factor (FF) of 76.04 %, and η of 19.21 %. In contrast with graphene based PV cell, a P<sub>max</sub> of 258.9621 W, FF of 84.62 % and η of 21.29 % are obtained. It can be concluded that graphene in layers of a PV cell can act as an ideal energy conversion system to promote various optoelectronic devices such as light-emitting diodes and photodetectors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100841"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ZnTe thin films were developed by annealing a stack of precursors deposited using the multisource sequentially evaporated layer deposition method. The deposition was carried out via thermal evaporation in a vacuum of 2 × 10–4 Pa. Annealing was performed at temperatures ranging from 373 K to 573 K under a vacuum of 1 × 10–1 Pa. Structural studies of the as-deposited stack and the films grown on annealing were conducted using X-ray diffraction (XRD). At lower temperatures (373 K and 473 K), the samples exhibited a mixture of ZnTe, Zn, and Te phases. However, at 573 K, a single phase of ZnTe was observed, providing a most significant (111) peak and an impurity peak corresponding to zinc at (002). The ZnTe phase exhibited a cubic crystal structure with a space group of F43 m [213], having a unit cell parameter of a = 6.129 Å and a cell volume of 230 Å3. The Raman spectra of the films grown at 573 K showed peaks at wave numbers of 206, 410, and 616 cm-1, which are attributed to the first, second, and third orders of longitudinal optical (LO) phonon scattering in the ZnTe phase, thus, indicating improved crystallinity of the thin films at this temperature. The direct bandgap values of the films range from 0.67 eV to 1.24 eV at annealing temperatures from 373 to 573 K. Additionally, these films demonstrate a strong absorption coefficient (α) in the range of 2.6 × 10⁴ - 2 × 10⁵ cm⁻¹. These layers displayed a single-phase ZnTe nanostructure with a resistivity of 0.381 Ω·cm and a mobility of 34.7 cm²/V·s, making them suitable for use as an absorber layer in solar cell structures. Consequently, the ZnTe thin films offered potential applications in various photonic devices and served as a viable alternative for absorber layers in solar cell structures.
{"title":"Growth of nanostructured ZnTe thin films through annealing of the MSELD-prepared stack of precursors for photonic applications","authors":"Dimple Singh, Naresh Padha, Zakir Hussain, Zahoor Ahmed, Padma Dolma","doi":"10.1016/j.chphi.2025.100837","DOIUrl":"10.1016/j.chphi.2025.100837","url":null,"abstract":"<div><div>ZnTe thin films were developed by annealing a stack of precursors deposited using the multisource sequentially evaporated layer deposition method. The deposition was carried out via thermal evaporation in a vacuum of 2 × 10<sup>–4</sup> Pa. Annealing was performed at temperatures ranging from 373 K to 573 K under a vacuum of 1 × 10<sup>–1</sup> Pa. Structural studies of the as-deposited stack and the films grown on annealing were conducted using X-ray diffraction (XRD). At lower temperatures (373 K and 473 K), the samples exhibited a mixture of ZnTe, Zn, and Te phases. However, at 573 K, a single phase of ZnTe was observed, providing a most significant (111) peak and an impurity peak corresponding to zinc at (002). The ZnTe phase exhibited a cubic crystal structure with a space group of F43 m [213], having a unit cell parameter of <em>a</em> = 6.129 Å and a cell volume of 230 Å<sup>3</sup>. The Raman spectra of the films grown at 573 K showed peaks at wave numbers of 206, 410, and 616 cm<sup>-1</sup>, which are attributed to the first, second, and third orders of longitudinal optical (LO) phonon scattering in the ZnTe phase, thus, indicating improved crystallinity of the thin films at this temperature. The direct bandgap values of the films range from 0.67 eV to 1.24 eV at annealing temperatures from 373 to 573 K. Additionally, these films demonstrate a strong absorption coefficient (α) in the range of 2.6 × 10⁴ - 2 × 10⁵ cm⁻¹. These layers displayed a single-phase ZnTe nanostructure with a resistivity of 0.381 Ω·cm and a mobility of 34.7 cm²/V·s, making them suitable for use as an absorber layer in solar cell structures. Consequently, the ZnTe thin films offered potential applications in various photonic devices and served as a viable alternative for absorber layers in solar cell structures.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100837"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The development of green energy source parallel to the advancement of high capacity storage device has been taken as the main out way from the energy related crisis. The nickel based supercapacitors exhibiting smart electrochemical properties attract most researchers’ attention. In this study, NiO nanostructures (NSs) doped with cobalt (Co) at Co:Ni ratios of 0.0, 0.01, 0.03, 0.05, and 0.07 were synthesized by Millettia ferruginea (M. ferruginea) leaf extract assisted co-precipitation method for supercapacitor electrode fabrication. The X-ray diffraction (XRD) pattern confirmed the formation of face-centered cubic (FCC) NiO crystal and Co ion substitution for Ni, with crystallite size decreased as Co doping increased. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images revealed semi-spherical particles. The high resolution (HR-TEM) image confirmed crystallinity, showing an inter-planar distance of 0.0242 nm, closely matched the XRD results. The electrochemical study displayed an improvement in specific capacitance of Co doped NiO NSs compared to the undoped NiO NSs. The higher specific capacitance (1,107.3 Fg-1) was obtained at 0.5 Ag-1 and capacitance retention of 83.16% at 4 Ag-1 from the C1@Ni NSs with a smaller particle size. This suggests that Co doped NiO NSs could be a promising electrode material for energy storage.
{"title":"Plant extract assisted synthesis of cobalt doped nickel oxide nano structures for high-efficient supercapacitor electrodes","authors":"Yinebeb Haftu Teferi, Bedasa Abdisa Gonfa, Fedlu Kedir Sabir, Lemma Teshome Tufa","doi":"10.1016/j.chphi.2025.100831","DOIUrl":"10.1016/j.chphi.2025.100831","url":null,"abstract":"<div><div>The development of green energy source parallel to the advancement of high capacity storage device has been taken as the main out way from the energy related crisis. The nickel based supercapacitors exhibiting smart electrochemical properties attract most researchers’ attention. In this study, NiO nanostructures (NSs) doped with cobalt (Co) at Co:Ni ratios of 0.0, 0.01, 0.03, 0.05, and 0.07 were synthesized by <em>Millettia ferruginea</em> (<em>M. ferruginea</em>) leaf extract assisted co-precipitation method for supercapacitor electrode fabrication. The X-ray diffraction (XRD) pattern confirmed the formation of face-centered cubic (FCC) NiO crystal and Co ion substitution for Ni, with crystallite size decreased as Co doping increased. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images revealed semi-spherical particles. The high resolution (HR-TEM) image confirmed crystallinity, showing an inter-planar distance of 0.0242 nm, closely matched the XRD results. The electrochemical study displayed an improvement in specific capacitance of Co doped NiO NSs compared to the undoped NiO NSs. The higher specific capacitance (1,107.3 Fg<sup>-1</sup>) was obtained at 0.5 Ag<sup>-1</sup> and capacitance retention of 83.16% at 4 Ag<sup>-1</sup> from the C<sub>1</sub>@Ni NSs with a smaller particle size. This suggests that Co doped NiO NSs could be a promising electrode material for energy storage.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100831"},"PeriodicalIF":3.8,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-21DOI: 10.1016/j.chphi.2025.100832
Sinovuyo Siyalo, Habtamu Fekadu Etefa, Francis Birhanu Dejene
This study explores the transformative impact of gallium (Ga) doping on the structural and optical properties of copper oxide (CuO) thin films synthesized via chemical bath deposition (CBD) to Enhanced Photoluminescence. Structural analysis using X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed that moderate Ga doping significantly enhanced crystallinity, improved grain connectivity, and minimized defects. However, excessive doping levels led to phase segregation and structural inconsistencies. The crystalline size (D) was meticulously analyzed using Williamson-Hall (W-H) and Scherrer methods based on XRD data. Optical characterization through UV–Vis spectroscopy demonstrated a remarkable redshift in the absorption edge, attributed to Ga-induced bandgap modifications at the optimal doping concentration of 0.4 M decreased from 2.60 eV to 1.95 eV This modification notably enhanced the material's light-harvesting capabilities, making it more effective for photovoltaic applications. Fourier-transform infrared (FTIR) spectroscopy highlighted distinct Cu-O vibrations and notable changes in hydroxyl and CO bonding, signifying alterations in surface chemistry and bonding structures. These structural and chemical modifications contribute to the material's enhanced performance. Photoluminescence (PL) analysis revealed a pronounced green emission at 530 nm under 0.4 M Ga doping, linked to changes in radiative and non-radiative recombination processes. Indeed, Ga doping enhances the structural and optical properties of CuO thin films, including tailored bandgap energy, improved crystallinity, and superior optical absorption. These improvements make Ga-doped CuO thin films promising to predict solar cells and photocatalytic applications technologies, boosting the efficiency of photovoltaic and photoluminescence systems.
{"title":"\"Enhancing structural and optical properties of CuO thin films through gallium doping: A pathway to enhanced photoluminescence and predict for solar cells applications\"","authors":"Sinovuyo Siyalo, Habtamu Fekadu Etefa, Francis Birhanu Dejene","doi":"10.1016/j.chphi.2025.100832","DOIUrl":"10.1016/j.chphi.2025.100832","url":null,"abstract":"<div><div>This study explores the transformative impact of gallium (Ga) doping on the structural and optical properties of copper oxide (CuO) thin films synthesized via chemical bath deposition (CBD) to Enhanced Photoluminescence. Structural analysis using X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed that moderate Ga doping significantly enhanced crystallinity, improved grain connectivity, and minimized defects. However, excessive doping levels led to phase segregation and structural inconsistencies. The crystalline size (D) was meticulously analyzed using Williamson-Hall (W-H) and Scherrer methods based on XRD data. Optical characterization through UV–Vis spectroscopy demonstrated a remarkable redshift in the absorption edge, attributed to Ga-induced bandgap modifications at the optimal doping concentration of 0.4 M decreased from 2.60 eV to 1.95 eV This modification notably enhanced the material's light-harvesting capabilities, making it more effective for photovoltaic applications. Fourier-transform infrared (FTIR) spectroscopy highlighted distinct Cu-O vibrations and notable changes in hydroxyl and C<img>O bonding, signifying alterations in surface chemistry and bonding structures. These structural and chemical modifications contribute to the material's enhanced performance. Photoluminescence (PL) analysis revealed a pronounced green emission at 530 nm under 0.4 M Ga doping, linked to changes in radiative and non-radiative recombination processes. Indeed, Ga doping enhances the structural and optical properties of CuO thin films, including tailored bandgap energy, improved crystallinity, and superior optical absorption. These improvements make Ga-doped CuO thin films promising to predict solar cells and photocatalytic applications technologies, boosting the efficiency of photovoltaic and photoluminescence systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100832"},"PeriodicalIF":3.8,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-21DOI: 10.1016/j.chphi.2025.100830
Bakul Akter , Silvia Aishee , Abdullah Hridoy , Md. Mehedi Hasan Pulok , Mohammad Ariful Islam , Antu Biswas , Aurna Patwary , Majedul Hoque , MD. Sazidul Islam , Md. Nipatul Hasan Nirob , Faisal Islam Chowdhury , Monir Uzzaman
Etoricoxib (ETC), a selective cyclooxygenase enzyme (COX-2) inhibitor, is widely utilized to manage pain and inflammation. Nevertheless, its therapeutic efficacy is limited by poor aqueous solubility, low bioavailability, and significant cardiovascular risks, including increased blood pressure, thrombosis, and the potential for myocardial infarction. This study aimed to address these limitations through structural modifications of etoricoxib. A total of 21 derivatives were designed by introducing various functioning sets at the R3, R2, and R1 sites of ETC. Quantum chemical calculations were performed to assess alterations in physicochemical properties, such as HOMO–LUMO energy gaps, electrostatic potential, enthalpy, and dipole moments. Notably, most of the derivatives showed improved binding affinities, particularly ETC9 and ETC19, demonstrating the highest binding interactions in molecular docking studies (-10.1 and -10.8 kcal/mol, respectively). Furthermore, molecular dynamics (MD) simulations accomplished by exploiting the YASARA dynamics software program with the AMBER14 energy field throughout 100 ns revealed that the ETC9 and ETC19 derivatives exhibited enhanced stability and flexibility profiles compared to the parent drug, ETC. ADMET and PASS predictions confirmed the drug-like properties of most derivatives, particularly ETC19 and ETC9, which also showed improved absorption, better blood-brain barrier penetration, and reduced toxicity. These outcomes underscore the prospect of the de novo-designed etoricoxib analogues as safer and more effective alternatives, effectively addressing the pharmacological limitations and safety concerns associated with the parent drug.
{"title":"Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study","authors":"Bakul Akter , Silvia Aishee , Abdullah Hridoy , Md. Mehedi Hasan Pulok , Mohammad Ariful Islam , Antu Biswas , Aurna Patwary , Majedul Hoque , MD. Sazidul Islam , Md. Nipatul Hasan Nirob , Faisal Islam Chowdhury , Monir Uzzaman","doi":"10.1016/j.chphi.2025.100830","DOIUrl":"10.1016/j.chphi.2025.100830","url":null,"abstract":"<div><div>Etoricoxib (ETC), a selective cyclooxygenase enzyme (COX-2) inhibitor, is widely utilized to manage pain and inflammation. Nevertheless, its therapeutic efficacy is limited by poor aqueous solubility, low bioavailability, and significant cardiovascular risks, including increased blood pressure, thrombosis, and the potential for myocardial infarction. This study aimed to address these limitations through structural modifications of etoricoxib. A total of 21 derivatives were designed by introducing various functioning sets at the R3, R2, and R1 sites of ETC. Quantum chemical calculations were performed to assess alterations in physicochemical properties, such as HOMO–LUMO energy gaps, electrostatic potential, enthalpy, and dipole moments. Notably, most of the derivatives showed improved binding affinities, particularly ETC9 and ETC19, demonstrating the highest binding interactions in molecular docking studies (-10.1 and -10.8 kcal/mol, respectively). Furthermore, molecular dynamics (MD) simulations accomplished by exploiting the YASARA dynamics software program with the AMBER14 energy field throughout 100 ns revealed that the ETC9 and ETC19 derivatives exhibited enhanced stability and flexibility profiles compared to the parent drug, ETC. ADMET and PASS predictions confirmed the drug-like properties of most derivatives, particularly ETC19 and ETC9, which also showed improved absorption, better blood-brain barrier penetration, and reduced toxicity. These outcomes underscore the prospect of the de novo-designed etoricoxib analogues as safer and more effective alternatives, effectively addressing the pharmacological limitations and safety concerns associated with the parent drug.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100830"},"PeriodicalIF":3.8,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Diamond-like carbon (DLC) stands as a material of profound scientific and technological importance, owing to its exceptional blend of mechanical, tribological, and chemical properties. Lamb wave devices, vital in sensing, communication, and structural health monitoring, require efficient surface acoustic wave (SAW) propagation for their diverse applications. Theoretical studies suggest that DLC coatings can accelerate SAWs due to their high elastic constant and low mass density, making them highly desirable for enhancing SAW device performance. In the present work, a process for reliable deposition of DLC films on the SiO2/Si membrane has been investigated, aiming to optimize their functionality. MEMS (micro-electromechanical system) technology was adopted for the development of SiO2/Si membrane-based Lamb wave devices utilising piezoelectric ZnO thin film and high-velocity DLC coating. The DLC films were coated on the SiO2/Si membrane using the Hot Filament Chemical Vapor Deposition (HFCVD) method followed by deposition of a piezoelectric layer of ZnO film through RF magnetron sputtering. The patterning of aluminium electrodes for the fabrication of Lamb wave devices was carried out using lithography. The frequency response of the Lamb wave devices prepared without and with DLC coatings was studied and it was found that the Lamb wave devices without DLC coatings showed a return loss of -27.97 dB at a frequency of 286 MHz. However, with the incorporation of DLC coating, the frequency increased to 345 MHz with a lower return loss of -19.46 dB. The outcomes of this research underscore the potential of DLC coatings to optimize the Lamb wave device functionalities, promising enhanced performance and broader applications. Continued exploration and refinement in this field hold promise for further enhancing DLC coatings and broadening the scope of Lamb wave device applications.
{"title":"Advancements in lamb wave high-frequency devices using diamond-like carbon (DLC) coatings","authors":"Jatinder Pal Singh , Ajay Kumar Sao , Babita Sharma , Satyam Garg , Anjali Sharma , Reema Gupta , Lokesh Rana , Mallika Verma , Akhilesh Pandey , Archibald Theodore Nimal , Upendra Mittal , Amit Kumar Vishwakarma , Monika Tomar , Arijit Chowdhuri","doi":"10.1016/j.chphi.2025.100833","DOIUrl":"10.1016/j.chphi.2025.100833","url":null,"abstract":"<div><div>Diamond-like carbon (DLC) stands as a material of profound scientific and technological importance, owing to its exceptional blend of mechanical, tribological, and chemical properties. Lamb wave devices, vital in sensing, communication, and structural health monitoring, require efficient surface acoustic wave (SAW) propagation for their diverse applications. Theoretical studies suggest that DLC coatings can accelerate SAWs due to their high elastic constant and low mass density, making them highly desirable for enhancing SAW device performance. In the present work, a process for reliable deposition of DLC films on the SiO<sub>2</sub>/Si membrane has been investigated, aiming to optimize their functionality. MEMS (micro-electromechanical system) technology was adopted for the development of SiO<sub>2</sub>/Si membrane-based Lamb wave devices utilising piezoelectric ZnO thin film and high-velocity DLC coating. The DLC films were coated on the SiO<sub>2</sub>/Si membrane using the Hot Filament Chemical Vapor Deposition (HFCVD) method followed by deposition of a piezoelectric layer of ZnO film through RF magnetron sputtering. The patterning of aluminium electrodes for the fabrication of Lamb wave devices was carried out using lithography. The frequency response of the Lamb wave devices prepared without and with DLC coatings was studied and it was found that the Lamb wave devices without DLC coatings showed a return loss of -27.97 dB at a frequency of 286 MHz. However, with the incorporation of DLC coating, the frequency increased to 345 MHz with a lower return loss of -19.46 dB. The outcomes of this research underscore the potential of DLC coatings to optimize the Lamb wave device functionalities, promising enhanced performance and broader applications. Continued exploration and refinement in this field hold promise for further enhancing DLC coatings and broadening the scope of Lamb wave device applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100833"},"PeriodicalIF":3.8,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-17DOI: 10.1016/j.chphi.2025.100829
Reşit Çakmak , Eyüp Başaran , Ömer Erdoğan , Suraj N. Mali , Semiha Köprü , Haya Yasin , Shailesh S. Gurav , Giray Topal
Today, due to improved lifestyles and increased survival, the number of new cancer cases and cancer-related deaths continues to increase. In this study, novel hydroxylated and fluorinated-substituted hydrazone derivatives bearing an aromatic nitro moiety (2a-d and 3a-d) were designed as potential anticancer drug candidates, synthesized for the first time, and evaluated for their anticancer activity against chondrosarcoma (SW1353), a common primary malignant cartilage-forming tumor, neuroblastoma (SH-SY5Y), a type of brain cancer, and healthy (L929) cell lines using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) method for 24 h. The chemical structures of the target molecules were confirmed by FT-IR, 1D NMR (1H- and 13C- NMR, and APT), 2D NMR (COSY, HETCOR, and HMBC), and elemental analysis. Some of the compounds targeted against these cancer cell lines showed activity greater than 200 μM, whereas others (2d and 3a) demonstrated significant cytotoxic activity. Among them, compound 3a (IC50 = 9.45 ± 2.14 μM), a fluorinated-substituted hydrazone derivative, showed significant cytotoxic activity against the human SW1353 cell line compared to cisplatin (IC50 = 11.9 ± 0.95 μM). The anti-migratory properties of compounds 2d and 3a in SW1353 cells, were investigated. In particular, compound 3a exhibited anti-migration behavior in SW1353 cells, with a wound closure rate of 22.25 % compared with control cells. Further, scaffolds 2d and 3a exhibited the best docking with target receptor proteins 2OH4 (−8.3 and −8.4 kcal/mol) and 3QX3 (−12.2 and 11.0 kcal/mol), thereby supporting our bioactivity studies. Compounds 2a, 3a, 3b, and 3c showed high gastrointestinal (GI) absorption, with all except 3a being non-permeable to the blood-brain barrier (BBB). Most compounds, except 3d, are non-substrates of P-glycoprotein (P-gp). In conclusion, the in vitro and in silico results of some of the tested compounds indicate that they could be promising molecular frameworks for further studies.
{"title":"Design, synthesis, structural characterization, in vitro anticancer activity, and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives","authors":"Reşit Çakmak , Eyüp Başaran , Ömer Erdoğan , Suraj N. Mali , Semiha Köprü , Haya Yasin , Shailesh S. Gurav , Giray Topal","doi":"10.1016/j.chphi.2025.100829","DOIUrl":"10.1016/j.chphi.2025.100829","url":null,"abstract":"<div><div>Today, due to improved lifestyles and increased survival, the number of new cancer cases and cancer-related deaths continues to increase. In this study, novel hydroxylated and fluorinated-substituted hydrazone derivatives bearing an aromatic nitro moiety (<strong>2a</strong>-<strong>d</strong> and <strong>3a</strong>-<strong>d</strong>) were designed as potential anticancer drug candidates, synthesized for the first time, and evaluated for their anticancer activity against chondrosarcoma (SW1353), a common primary malignant cartilage-forming tumor, neuroblastoma (SH-SY5Y), a type of brain cancer, and healthy (L929) cell lines using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) method for 24 h. The chemical structures of the target molecules were confirmed by FT-IR, 1D NMR (<sup>1</sup>H- and <sup>13</sup>C- NMR, and APT), 2D NMR (COSY, HETCOR, and HMBC), and elemental analysis. Some of the compounds targeted against these cancer cell lines showed activity greater than 200 μM, whereas others (<strong>2d</strong> and <strong>3a</strong>) demonstrated significant cytotoxic activity. Among them, compound <strong>3a</strong> (IC<sub>50</sub> = 9.45 ± 2.14 μM), a fluorinated-substituted hydrazone derivative, showed significant cytotoxic activity against the human SW1353 cell line compared to cisplatin (IC<sub>50</sub> = 11.9 ± 0.95 μM). The anti-migratory properties of compounds <strong>2d</strong> and <strong>3a</strong> in SW1353 cells, were investigated. In particular, compound <strong>3a</strong> exhibited anti-migration behavior in SW1353 cells, with a wound closure rate of 22.25 % compared with control cells. Further, scaffolds <strong>2d</strong> and <strong>3a</strong> exhibited the best docking with target receptor proteins 2OH4 (−8.3 and −8.4 kcal/mol) and 3QX3 (−12.2 and 11.0 kcal/mol), thereby supporting our bioactivity studies. Compounds <strong>2a, 3a, 3b</strong>, and <strong>3c</strong> showed high gastrointestinal (GI) absorption, with all except <strong>3a</strong> being non-permeable to the blood-brain barrier (BBB). Most compounds, except <strong>3d</strong>, are non-substrates of P-glycoprotein (P-gp). In conclusion, the <em>in vitro</em> and <em>in silico</em> results of some of the tested compounds indicate that they could be promising molecular frameworks for further studies.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100829"},"PeriodicalIF":3.8,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-14DOI: 10.1016/j.chphi.2025.100828
Hind Alqurashi , Bothina Hamad , M.O. Manasreh
Recently, the two-dimensional material zirconium dihalide (ZrCl2) has received a significant attention for prospective device applications due to its unique electronic, mechanical, magnetic, and topological properties. This work reports theoretical predictions for the structural, dynamical, electronic, and optical properties of ZrCl2 under uniaxial compressive and tensile strains using density functional theory (DFT). The band gap structures were found to be highly sensitive to the uniaxial compressive and tensile strains of ZrCl2 monolayer (ML). The unstrained ZrCl2 ML has a semiconducting behavior with an indirect band gap of 1.19 eV. Under the uniaxial compressive tensile stress (εx) of 6%, 4%, 2%, the ZrCl2 ML retains the semiconducting behavior with indirect band gaps of 0.00, 0.30, 0.73, respectively. However, the ZrCl2 ML has a semiconductor behavior with direct band gaps of 0.91, 0.56, and 0.41 eV for applied tensile strains of 2%, 4%, and 6%, respectively. In addition, the optical properties of ZrCl2 ML are calculated, and the optical absorption is found to exhibit a significant anisotropy in the photon energy range of 0 - 13 eV. Based on the result of the optical properties, a ZrCl2 ML is expected to potentially be a candidate for optoelectronic applications, such as an infrared photodetector.
{"title":"The effect of uniaxial compressive and tensile strains on the structural, dynamical, electronic, and optical properties of ZrCl2 monolayer: Ab-initio calculations","authors":"Hind Alqurashi , Bothina Hamad , M.O. Manasreh","doi":"10.1016/j.chphi.2025.100828","DOIUrl":"10.1016/j.chphi.2025.100828","url":null,"abstract":"<div><div>Recently, the two-dimensional material zirconium dihalide (ZrCl<sub>2</sub>) has received a significant attention for prospective device applications due to its unique electronic, mechanical, magnetic, and topological properties. This work reports theoretical predictions for the structural, dynamical, electronic, and optical properties of ZrCl<sub>2</sub> under uniaxial compressive and tensile strains using density functional theory (DFT). The band gap structures were found to be highly sensitive to the uniaxial compressive and tensile strains of ZrCl<sub>2</sub> monolayer (ML). The unstrained ZrCl<sub>2</sub> ML has a semiconducting behavior with an indirect band gap of 1.19 eV. Under the uniaxial compressive tensile stress (ε<sub>x</sub>) of <span><math><mo>−</mo></math></span>6%, <span><math><mo>−</mo></math></span>4%, <span><math><mo>−</mo></math></span>2%, the ZrCl<sub>2</sub> ML retains the semiconducting behavior with indirect band gaps of 0.00, 0.30, 0.73, respectively. However, the ZrCl<sub>2</sub> ML has a semiconductor behavior with direct band gaps of 0.91, 0.56, and 0.41 eV for applied tensile strains of 2%, 4%, and 6%, respectively. In addition, the optical properties of ZrCl<sub>2</sub> ML are calculated, and the optical absorption is found to exhibit a significant anisotropy in the photon energy range of 0 - 13 eV. Based on the result of the optical properties, a ZrCl<sub>2</sub> ML is expected to potentially be a candidate for optoelectronic applications, such as an infrared photodetector.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100828"},"PeriodicalIF":3.8,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-12DOI: 10.1016/j.chphi.2025.100827
Sukomol Barua, Aldona Balčiūnaitė, Jūratė Vaičiūnienė, Loreta Tamašauskaitė-Tamašiūnaitė, Eugenijus Norkus
In this research, we used a straightforward and cost-effective methodology to fabricate a three-dimensional nickel-molybdenum (NiMo) thin-layer coating, sparsely decorated with gold crystallites, on a titanium substrate (denoted as Au(NiMo)/Ti). The catalysts were prepared by depositing NiMo onto a Ti surface through a simple electrochemical deposition technique involving a dynamic hydrogen bubble template, followed by gold crystallite decoration via galvanic displacement. The prepared NiMo/Ti and Au(NiMo)/Ti catalysts were investigated as promising potential materials for alkaline fuel cells. The Au(NiMo)/Ti-3 catalyst with an Au:Ni:Mo molar ratio of 1:52.5:2.4 exhibited significantly higher electrocatalytic activity toward the oxidation of sodium borohydride and the reduction of oxygen compared to the NiMo/Ti with a Mo:Ni molar ratio of 1:7.8 to 1:24.3, and Au(NiMo)/Ti-2 and Au(NiMo)/Ti-1 catalysts with Au:Ni:Mo molar ratios of 1:50.1:5.5 and 1:51.2:7.5, respectively. Direct alkaline NaBH₄-H₂O₂ single fuel cell tests were conducted using the prepared NiMo/Ti-3 with Mo:Ni molar ratio of 1:24.3 and Au(NiMo)/Ti-3 catalysts as the anode materials. The investigation revealed that the peak power density of up to 162 mW cm⁻² was attained at 25°C with a current density of 202 mA cm⁻² and a cell voltage of 0.8 V, when Au(NiMo)/Ti-3 was employed as the anode catalyst. The highest Au mass-specific peak power density of 42.9 kW g⁻¹ was obtained at 55°C. The Au(NiMo)/Ti-3 catalyst demonstrated significantly higher activity and greater stability than the NiMo/Ti-3 catalyst. Overall, the NiMo/Ti and Au(NiMo)/Ti catalysts are promising materials for use as anodes in direct sodium borohydride fuel cells.
{"title":"High-efficiency borohydride oxidation and oxygen reduction on titanium-supported Au(NiMo) catalysts for Alkaline fuel cells","authors":"Sukomol Barua, Aldona Balčiūnaitė, Jūratė Vaičiūnienė, Loreta Tamašauskaitė-Tamašiūnaitė, Eugenijus Norkus","doi":"10.1016/j.chphi.2025.100827","DOIUrl":"10.1016/j.chphi.2025.100827","url":null,"abstract":"<div><div>In this research, we used a straightforward and cost-effective methodology to fabricate a three-dimensional nickel-molybdenum (NiMo) thin-layer coating, sparsely decorated with gold crystallites, on a titanium substrate (denoted as Au(NiMo)/Ti). The catalysts were prepared by depositing NiMo onto a Ti surface through a simple electrochemical deposition technique involving a dynamic hydrogen bubble template, followed by gold crystallite decoration via galvanic displacement. The prepared NiMo/Ti and Au(NiMo)/Ti catalysts were investigated as promising potential materials for alkaline fuel cells. The Au(NiMo)/Ti-3 catalyst with an Au:Ni:Mo molar ratio of 1:52.5:2.4 exhibited significantly higher electrocatalytic activity toward the oxidation of sodium borohydride and the reduction of oxygen compared to the NiMo/Ti with a Mo:Ni molar ratio of 1:7.8 to 1:24.3, and Au(NiMo)/Ti-2 and Au(NiMo)/Ti-1 catalysts with Au:Ni:Mo molar ratios of 1:50.1:5.5 and 1:51.2:7.5, respectively. Direct alkaline NaBH₄-H₂O₂ single fuel cell tests were conducted using the prepared NiMo/Ti-3 with Mo:Ni molar ratio of 1:24.3 and Au(NiMo)/Ti-3 catalysts as the anode materials. The investigation revealed that the peak power density of up to 162 mW cm⁻² was attained at 25°C with a current density of 202 mA cm⁻² and a cell voltage of 0.8 V, when Au(NiMo)/Ti-3 was employed as the anode catalyst. The highest Au mass-specific peak power density of 42.9 kW g⁻¹ was obtained at 55°C. The Au(NiMo)/Ti-3 catalyst demonstrated significantly higher activity and greater stability than the NiMo/Ti-3 catalyst. Overall, the NiMo/Ti and Au(NiMo)/Ti catalysts are promising materials for use as anodes in direct sodium borohydride fuel cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100827"},"PeriodicalIF":3.8,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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