Pub Date : 2024-09-20DOI: 10.1016/j.chphi.2024.100743
Mukesh kumar , Vikas Srivastava , Uma Devi , KhemRaj Nackwal , Mohammad Z. Ahmed , Prakash K. Shukla
Retinoblastoma is a kind of cancer that mostly affects children's eyes, and this study intends to find drugs that can suppress the protein kinase cyclin-dependent kinase 4 (CDK4). CDK4 overexpression leads to the hyper-phosphorylation of RB tumor suppressor protein, which ultimately results in uncontrolled cell division. Aberration of cell cycle regulation, specifically the excessive expression of transcription factors responsible for uncontrolled cell division causes retinoblastoma progression. Hence, we screened 25,000 kinase-targeted small molecules against CDK-4 by Glide in Maestro, the top 11 were chosen based on docking scores, binding modes, chemical variety, and other parameters. We ran molecular dynamics (MD) simulations of top hits found in the docking studies and determined their free binding energy. This helped us to understand their thermodynamic and dynamic properties, as well as confirm the docking results, finally the two most promising ligands (3396 and 960) were obtained. As a result of our research, we have identified promising new compounds for treating retinoblastoma. To validate the possible therapeutic and preventative effects of this ligand, rigorous experimental validation, animal studies as well as clinical trials would be required.
{"title":"In silico identification of novel CDK4 inhibitors for retinoblastoma","authors":"Mukesh kumar , Vikas Srivastava , Uma Devi , KhemRaj Nackwal , Mohammad Z. Ahmed , Prakash K. Shukla","doi":"10.1016/j.chphi.2024.100743","DOIUrl":"10.1016/j.chphi.2024.100743","url":null,"abstract":"<div><div>Retinoblastoma is a kind of cancer that mostly affects children's eyes, and this study intends to find drugs that can suppress the protein kinase cyclin-dependent kinase 4 (CDK4). CDK4 overexpression leads to the hyper-phosphorylation of RB tumor suppressor protein, which ultimately results in uncontrolled cell division. Aberration of cell cycle regulation, specifically the excessive expression of transcription factors responsible for uncontrolled cell division causes retinoblastoma progression. Hence, we screened 25,000 kinase-targeted small molecules against CDK-4 by Glide in Maestro, the top 11 were chosen based on docking scores, binding modes, chemical variety, and other parameters. We ran molecular dynamics (MD) simulations of top hits found in the docking studies and determined their free binding energy. This helped us to understand their thermodynamic and dynamic properties, as well as confirm the docking results, finally the two most promising ligands (3396 and 960) were obtained. As a result of our research, we have identified promising new compounds for treating retinoblastoma. To validate the possible therapeutic and preventative effects of this ligand, rigorous experimental validation, animal studies as well as clinical trials would be required.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100743"},"PeriodicalIF":3.8,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324081","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}
This work aims to study the effect of Zr-Ni dopant on the structure and traits of M-type barium calcium hexaferrites (BaCaM). For the first time, Ba0.8Ca0.2ZrxNixFe12–2xO19 (0.0 ≤ x ≤ 1.0) samples are synthesized employing the SGACM (sol-gel auto-combustion method). The pure phase formation of BaCaM was established by XRD data Rietveld refinement. An augmentation in both the lattice parameters (‘a’ as well as ‘c’) owing to the higher ionic radii of dopant ions as compared to Fe3+ shows that Ni2+and Zr4+ions were successfully swapped with Fe3⁺. The "c/a" ratio lies between 3.93–3.96 disclosing that the synthesized materials possess an M-type hexagonal ferrite structure. The reduction in crystallite with an increase in doping level might be due to lattice strain generated by the larger size of Ni2+ and Zr4+ dopant ions. The presence of two bands in the wavenumber range of 400 to 880 cm-1 in FTIR spectra corresponds to the Fe–O stretching in octahedral and tetrahedral locations. The Raman peaks widen without any shifting of the peak with an increment in Ni2+-Zr4+ ions contents revealing that Ni2+-Zr4+ are incorporated into BaCaM without changing its crystal structure. According to the M-H plots Ms value enhance from 24.94 (x = 0.00) to 36.84 emu/g (x = 0.60) and beyond x = 0.60, Ms values drop with an increment in Ni2+-Zr4+substitution level. A broad coercivity range lies between 4858 Oe (x = 0.0) to 653 Oe (x = 1.0), decreasing monotonically with substitution in Ni2+-Zr4+. All the synthesized material exhibits a reduction in dielectric constant value as frequency increases. Ni-Zr-doped BaCaM materials could be a suitable candidate for magnetic recording media and microwave absorber applications.
{"title":"Synthesis and characterization of Ni2+- Zr4+ doped Ba-Ca M-type hexaferrites using sol-gel auto-combustion method","authors":"Mandeep Bhadan , Anshita Pangotra , Parth , Ashwani Kumar Sood , Jahangeer Ahmed , Saad M Alshehri , Norah Alhokbany , Varinder Kaur , Parambir Singh Malhi , Sachin Kumar Godara , Rohit Jasrotia","doi":"10.1016/j.chphi.2024.100742","DOIUrl":"10.1016/j.chphi.2024.100742","url":null,"abstract":"<div><div>This work aims to study the effect of Zr-Ni dopant on the structure and traits of M-type barium calcium hexaferrites (BaCaM). For the first time, Ba<sub>0.8</sub>Ca<sub>0.2</sub>Zr<sub>x</sub>Ni<sub>x</sub>Fe<sub>12–2x</sub>O<sub>19</sub> (0.0 ≤ <em>x</em> ≤ 1.0) samples are synthesized employing the SGACM (sol-gel auto-combustion method). The pure phase formation of BaCaM was established by XRD data Rietveld refinement. An augmentation in both the lattice parameters (‘a’ as well as ‘c’) owing to the higher ionic radii of dopant ions as compared to Fe<sup>3+</sup> shows that Ni<sup>2+</sup>and Zr<sup>4+</sup>ions were successfully swapped with Fe<sup>3⁺</sup>. The \"c/a\" ratio lies between 3.93–3.96 disclosing that the synthesized materials possess an M-type hexagonal ferrite structure. The reduction in crystallite with an increase in doping level might be due to lattice strain generated by the larger size of Ni<sup>2+</sup> and Zr<sup>4+</sup> dopant ions. The presence of two bands in the wavenumber range of 400 to 880 cm<sup>-1</sup> in FTIR spectra corresponds to the Fe–O stretching in octahedral and tetrahedral locations. The Raman peaks widen without any shifting of the peak with an increment in Ni<sup>2+</sup>-Zr<sup>4+</sup> ions contents revealing that Ni<sup>2+</sup>-Zr<sup>4+</sup> are incorporated into BaCaM without changing its crystal structure. According to the M-H plots M<sub>s</sub> value enhance from 24.94 (<em>x</em> = 0.00) to 36.84 emu/g (<em>x</em> = 0.60) and beyond <em>x</em> = 0.60, M<sub>s</sub> values drop with an increment in Ni<sup>2+</sup>-Zr<sup>4+</sup>substitution level. A broad coercivity range lies between 4858 Oe (<em>x</em> = 0.0) to 653 Oe (<em>x</em> = 1.0), decreasing monotonically with substitution in Ni<sup>2+</sup>-Zr<sup>4+</sup>. All the synthesized material exhibits a reduction in dielectric constant value as frequency increases. Ni-Zr-doped BaCaM materials could be a suitable candidate for magnetic recording media and microwave absorber applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100742"},"PeriodicalIF":3.8,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319284","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 : 2024-09-19DOI: 10.1016/j.chphi.2024.100740
C.U. Vite-Morales , M.Á. Amado-Briseño , R.A. Vázquez-García , J.E. Muñoz-Pérez , M.A. Veloz-Rodríguez , E. Rueda-Soriano , A. Espinosa-Roa , O.J. Hernández-Ortiz
In this work, we report the solvent-free mechanosynthesis of three Schiff bases (SBs) derived from 1,3,4-thiadiazole covalently bonded to indole (Th-In), quinoline (Th-Qn) and triphenylamine (Th-TPA) groups. This green chemistry method showed a drastic reduction in reaction time and avoidance of solvents for obtaining SBs, with good reaction yields. The molecular structures of SBs were investigated by computational chemistry calculations, with global reactivity parameters indicative of electron acceptor behavior, estimation of frontier molecular orbitals, and their theoretical band gaps of 3.49 and 3.4 eV for Th-In and Th-Qn, respectively, and the lowest of 299 eV for Th-TPA. To evaluate the possible NLO response, the hyperpolarizabilities (β) were also estimated, which are several orders of magnitude higher than the urea value used as a reference. The absorption and emission spectra were calculated using TD-DFT. These results showed a larger redshift for Th-TPA, with possible charge transfer processes more intense than those obtained for Th-In and Th-Qn. The photophysical properties of the Schiff bases were determined, with band gap values for Th-In, Th-Qn, and Th-TPA of 2.53, 2.66, and 2.39 eV in solution and 2.77, 2.26, and 2.21 eV in film, respectively. When the SBs were evaluated as potential naked-eye colorimetric chemosensors, colorimetric changes were observed in Fe2+, Fe3+, Pb2+, Cu2+, and Ag+ ions, with Ag+ being the most promising. Z-scan was used to evaluate the nonlinear response of the SBs and showed saturable absorber behavior with self-focusing processes. Cyclic voltammetry was used to determine the electrochemical band gaps, which were 2.70, 2.71, and 1.98 eV for Th-In, Th-Qn, and Th-TPA, respectively. Th-TPA exhibits superior optical and electrical properties among the three SBs investigated. In addition, it exhibits photochromism, which can be used in conjunction with its other properties in NLO and sensor applications.
{"title":"Solvent-free mechanosynthesis of Schiff bases derived from thiadiazole with potential application in sensing ionic species and NLO applications","authors":"C.U. Vite-Morales , M.Á. Amado-Briseño , R.A. Vázquez-García , J.E. Muñoz-Pérez , M.A. Veloz-Rodríguez , E. Rueda-Soriano , A. Espinosa-Roa , O.J. Hernández-Ortiz","doi":"10.1016/j.chphi.2024.100740","DOIUrl":"10.1016/j.chphi.2024.100740","url":null,"abstract":"<div><div>In this work, we report the solvent-free mechanosynthesis of three Schiff bases (SBs) derived from 1,3,4-thiadiazole covalently bonded to indole (Th-In), quinoline (Th-Qn) and triphenylamine (Th-TPA) groups. This green chemistry method showed a drastic reduction in reaction time and avoidance of solvents for obtaining SBs, with good reaction yields. The molecular structures of SBs were investigated by computational chemistry calculations, with global reactivity parameters indicative of electron acceptor behavior, estimation of frontier molecular orbitals, and their theoretical band gaps of 3.49 and 3.4 eV for Th-In and Th-Qn, respectively, and the lowest of 299 eV for Th-TPA. To evaluate the possible NLO response, the hyperpolarizabilities (β) were also estimated, which are several orders of magnitude higher than the urea value used as a reference. The absorption and emission spectra were calculated using TD-DFT. These results showed a larger redshift for Th-TPA, with possible charge transfer processes more intense than those obtained for Th-In and Th-Qn. The photophysical properties of the Schiff bases were determined, with band gap values for Th-In, Th-Qn, and Th-TPA of 2.53, 2.66, and 2.39 eV in solution and 2.77, 2.26, and 2.21 eV in film, respectively. When the SBs were evaluated as potential naked-eye colorimetric chemosensors, colorimetric changes were observed in Fe<sup>2+</sup>, Fe<sup>3+</sup>, Pb<sup>2+</sup>, Cu<sup>2+</sup>, and Ag<sup>+</sup> ions, with Ag+ being the most promising. Z-scan was used to evaluate the nonlinear response of the SBs and showed saturable absorber behavior with self-focusing processes. Cyclic voltammetry was used to determine the electrochemical band gaps, which were 2.70, 2.71, and 1.98 eV for Th-In, Th-Qn, and Th-TPA, respectively. Th-TPA exhibits superior optical and electrical properties among the three SBs investigated. In addition, it exhibits photochromism, which can be used in conjunction with its other properties in NLO and sensor applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100740"},"PeriodicalIF":3.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319285","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 : 2024-09-19DOI: 10.1016/j.chphi.2024.100731
Clyde Varner , Jonathan Lassiter , Satilmis Budak
This study investigates the effects of silicon ion bombardment on the phononic properties of Si/Si+Ge and SiO2/SiO2+Ge superlattices to enhance neutron superreflector technology. Through precise ion implantation and Fourier Transform Infrared Spectroscopy (FTIR), we observed significant alterations in transverse and longitudinal optical phonon modes. The Si/Si+Ge system exhibited notable blueshifts and intensity changes, while SiO2/SiO2+Ge showed increased lattice disorder and peak broadening. These findings highlight ion bombardment's potential to optimize phononic landscapes for improved nuclear reactor safety and efficiency via advanced phonon engineering.
{"title":"Modulating phononic landscapes: The role of silicon ion bombardment in tailoring Si/Si+Ge and SiO2/SiO2+Ge superlattices for advanced neutron superreflector applications","authors":"Clyde Varner , Jonathan Lassiter , Satilmis Budak","doi":"10.1016/j.chphi.2024.100731","DOIUrl":"10.1016/j.chphi.2024.100731","url":null,"abstract":"<div><div>This study investigates the effects of silicon ion bombardment on the phononic properties of Si/Si+Ge and SiO2/SiO2+Ge superlattices to enhance neutron superreflector technology. Through precise ion implantation and Fourier Transform Infrared Spectroscopy (FTIR), we observed significant alterations in transverse and longitudinal optical phonon modes. The Si/Si+Ge system exhibited notable blueshifts and intensity changes, while SiO2/SiO2+Ge showed increased lattice disorder and peak broadening. These findings highlight ion bombardment's potential to optimize phononic landscapes for improved nuclear reactor safety and efficiency via advanced phonon engineering.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100731"},"PeriodicalIF":3.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319286","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}
Lightweight high-entropy alloys (LWHEAs) present new opportunities for exploring innovative, low-cost materials with a high strength-to-weight ratio, thanks to their expansive alloy-design space. This study introduces the newly designed AlMgxTiSnZn HEAs to examine the relationship between microstructure, phase stability, and functional properties (including mechanical, thermal, and electrochemical properties alongside oxidation resistance). These alloys were produced by mechanically mixing them in a high-energy ball mill (HEBM), followed by heating with spark plasma sintering (SPS). Thermodynamic calculations were utilized to ascertain the phase structure. XRD studies revealed a predominant ordered BCC phase with minor peaks indicating a tetragonal structure. The correlation between microhardness (Hv) and fracture strength (σf) with Mg content indicates that the HEA sample featuring the highest microhardness concurrently exhibits the highest fracture strength (AlMgTiSnZn). This AlMgTiSnZn HEA sample, noted for its high corrosion resistance and distinct properties (such as favorable over-potential, low corrosion current density (Icorr), and minimal corrosion rate), is particularly promising for high-temperature applications.
轻质高熵合金（LWHEAs）具有广阔的合金设计空间，为探索具有高强度重量比的创新型低成本材料提供了新的机遇。本研究介绍了新设计的 AlMgxTiSnZn HEAs，以研究微观结构、相稳定性和功能特性（包括机械、热和电化学特性以及抗氧化性）之间的关系。这些合金是通过在高能球磨机（HEBM）中机械混合，然后用火花等离子烧结（SPS）加热制成的。热力学计算被用来确定相结构。XRD 研究显示，有序 BCC 相占优势，小峰显示为四方结构。显微硬度（Hv）和断裂强度（σf）与镁含量之间的相关性表明，显微硬度最高的 HEA 样品同时具有最高的断裂强度（AlMgTiSnZn）。这种 AlMgTiSnZn HEA 样品具有高耐腐蚀性和独特的性能（如良好的过电位、低腐蚀电流密度 (Icorr) 和最小腐蚀速率），特别适合高温应用。
{"title":"Microstructure and functional properties of light weight AlMgxTiSnZn high entropy alloy","authors":"Satya Prasad Maddula , Venkata Swamy Naidu Neigapula , Balaji Rao Ravuri","doi":"10.1016/j.chphi.2024.100738","DOIUrl":"10.1016/j.chphi.2024.100738","url":null,"abstract":"<div><div>Lightweight high-entropy alloys (LWHEAs) present new opportunities for exploring innovative, low-cost materials with a high strength-to-weight ratio, thanks to their expansive alloy-design space. This study introduces the newly designed AlMg<sub>x</sub>TiSnZn HEAs to examine the relationship between microstructure, phase stability, and functional properties (including mechanical, thermal, and electrochemical properties alongside oxidation resistance). These alloys were produced by mechanically mixing them in a high-energy ball mill (HEBM), followed by heating with spark plasma sintering (SPS). Thermodynamic calculations were utilized to ascertain the phase structure. XRD studies revealed a predominant ordered BCC phase with minor peaks indicating a tetragonal structure. The correlation between microhardness (H<sub>v</sub>) and fracture strength (σ<sub>f</sub>) with Mg content indicates that the HEA sample featuring the highest microhardness concurrently exhibits the highest fracture strength (AlMgTiSnZn). This AlMgTiSnZn HEA sample, noted for its high corrosion resistance and distinct properties (such as favorable over-potential, low corrosion current density (I<sub>corr</sub>), and minimal corrosion rate), is particularly promising for high-temperature applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100738"},"PeriodicalIF":3.8,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319281","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 : 2024-09-17DOI: 10.1016/j.chphi.2024.100728
Fria Hossein, Panagiota Angeli
Ultrasound Vibration Potential Imaging (UVPI) involves the detection of an electric signal resulting from ultrasound pulses passing through ionic fluids or colloidal systems. The process encompasses the exposure of ionic fluids, or nanoparticle suspensions to external ultrasound pressure waves, inducing ions and nanoparticles to vibrate and produce an electric potential. This potential is then recorded using an electrode sensor connected to the sample of interest. This article reviews the main concepts of UVPI, including the two main types of the technique, Colloid Vibration Potential (CVP) and Ion Vibration Potential (IVP). It is shown that UVPI can detect physicochemical structures of ions and tissue strata that are indiscernible through traditional ultrasound methods, examining specimens like ionic solutions, particle suspensions, and animal (pork) tissue. . The paper demonstrates the potential of UVPI in applications in engineering for nanoparticle and ionic electrolyte analysis, and in medical diagnostics and research. It can potentially be used for tumour diagnostics by analysing the vibrational responses of tissues to ultrasound waves, allowing for the early detection and characterization of tumours.
{"title":"Advanced ultrasound vibration potential imaging","authors":"Fria Hossein, Panagiota Angeli","doi":"10.1016/j.chphi.2024.100728","DOIUrl":"10.1016/j.chphi.2024.100728","url":null,"abstract":"<div><div>Ultrasound Vibration Potential Imaging (UVPI) involves the detection of an electric signal resulting from ultrasound pulses passing through ionic fluids or colloidal systems. The process encompasses the exposure of ionic fluids, or nanoparticle suspensions to external ultrasound pressure waves, inducing ions and nanoparticles to vibrate and produce an electric potential. This potential is then recorded using an electrode sensor connected to the sample of interest. This article reviews the main concepts of UVPI, including the two main types of the technique, Colloid Vibration Potential (CVP) and Ion Vibration Potential (IVP). It is shown that UVPI can detect physicochemical structures of ions and tissue strata that are indiscernible through traditional ultrasound methods, examining specimens like ionic solutions, particle suspensions, and animal (pork) tissue. . The paper demonstrates the potential of UVPI in applications in engineering for nanoparticle and ionic electrolyte analysis, and in medical diagnostics and research. It can potentially be used for tumour diagnostics by analysing the vibrational responses of tissues to ultrasound waves, allowing for the early detection and characterization of tumours.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100728"},"PeriodicalIF":3.8,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319283","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 : 2024-09-16DOI: 10.1016/j.chphi.2024.100741
Rahul V. Tikale , Abhijeet R. Kadam , Ashish Mathur , S.J. Dhoble
In this present research report, the series of Ba3LaNa(PO4)3Fphosphor doped with Sm3+ was successfully synthesized by using a high-temperature solid-state reaction method. The phase purity was examined using X-ray diffraction (XRD), which confirmed a pure phase of prepared material after sintering the sample at 700 °C. Fourier transform infrared (FT-IR) spectra showed absorption bands corresponding to the stretching and vibrational modes of PO4 in phosphate. Scanning electron microscopy (SEM) images displayed the morphology of sample and agglomerated structure of micron-sized particles. Photoluminescence excitation (PLE) and emission spectra of the Ba3LaNa(PO4)3F: Sm3+ phosphors were studied. When excited with near-UV light, the phosphor showed three prominent peaks at 567, 604, and 643 nm. The emission spectra for different concentrations of Sm3+ ions were also measured to find the optimal dopant concentration. The highest intensity was observed at a 2.0 mol% concentration of Sm3+ ions at 604 nmwith concentration quenching occurring beyond this point. The CIE chromaticity coordinates for the different concentration phosphor were located in the orange-red region, indicating its characteristic light emission. So therefore, these results suggested that the synthesized reddish-orange light-emitting Ba3LaNa(PO4)3F: Sm3+prepared phosphor is promising for applications in white light-emitting diodes (WLEDs).
{"title":"Sm3+ activated Ba3LaNa(PO4)3F fluorophosphate phosphor: Synthesis, characterization and their photoluminescence investigation for warm WLEDs","authors":"Rahul V. Tikale , Abhijeet R. Kadam , Ashish Mathur , S.J. Dhoble","doi":"10.1016/j.chphi.2024.100741","DOIUrl":"10.1016/j.chphi.2024.100741","url":null,"abstract":"<div><div>In this present research report, the series of Ba<sub>3</sub>LaNa(PO<sub>4</sub>)<sub>3</sub>Fphosphor doped with Sm<sup>3+</sup> was successfully synthesized by using a high-temperature solid-state reaction method. The phase purity was examined using X-ray diffraction (XRD), which confirmed a pure phase of prepared material after sintering the sample at 700 °C. Fourier transform infrared (FT-IR) spectra showed absorption bands corresponding to the stretching and vibrational modes of PO<sub>4</sub> in phosphate. Scanning electron microscopy (SEM) images displayed the morphology of sample and agglomerated structure of micron-sized particles. Photoluminescence excitation (PLE) and emission spectra of the Ba<sub>3</sub>LaNa(PO<sub>4</sub>)<sub>3</sub>F: Sm<sup>3+</sup> phosphors were studied. When excited with near-UV light, the phosphor showed three prominent peaks at 567, 604, and 643 nm. The emission spectra for different concentrations of Sm<sup>3+</sup> ions were also measured to find the optimal dopant concentration. The highest intensity was observed at a 2.0 mol% concentration of Sm<sup>3+</sup> ions at 604 nmwith concentration quenching occurring beyond this point. The CIE chromaticity coordinates for the different concentration phosphor were located in the orange-red region, indicating its characteristic light emission. So therefore, these results suggested that the synthesized reddish-orange light-emitting Ba<sub>3</sub>LaNa(PO<sub>4</sub>)<sub>3</sub>F: Sm<sup>3+</sup>prepared phosphor is promising for applications in white light-emitting diodes (WLEDs).</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100741"},"PeriodicalIF":3.8,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319280","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 : 2024-09-16DOI: 10.1016/j.chphi.2024.100739
A.K. Bedyal , Rajan Singh , H.C. Swart , Vinay Kumar
To get high quality white light from the combination of blue light emitting diode (LED) and yellow emitting YAG phosphor is still an issue. Herein, we report a self-emitting Zn3(VO4)2 yellow phosphor synthesized by combustion method (CM) and co-precipitation method (CPM). Urea was used as a fuel for combustion and sodium hydroxide was used as precipitating agent for co-precipitation route. Under near UV excitation, the phosphors emit in the yellow region with an asymmetric emission band towards the higher wavelength in the range from 400 nm to over 800 nm due to the charge transfer transition of an electron from the oxygen to the tetrahedra VO4 with Td symmetry. The luminescence intensity for the CPM synthesized phosphor was much higher than the CM synthesized phosphor. Temperature dependent PL results suggested that the phosphor is thermally stable and retain its 80 % of the initial brightness at 353 K. The quantum efficiency of the CPM synthesized phosphor (∼ 33 %) is also most double the CM synthesized phosphor. The overall results suggest that a UV converted yellow emitting phosphor could be a potential alternative for the combination of blue and green phosphor used in WLED. As a result, the efficiency of the white LED can be enhanced by reducing the probability of the reabsorption.
要从蓝色发光二极管（LED）和黄色发光 YAG 荧光粉的组合中获得高质量的白光，仍然是一个问题。在此，我们报告了一种通过燃烧法（CM）和共沉淀法（CPM）合成的自发光 Zn3(VO4)2 黄色荧光粉。燃烧法以尿素为燃料，共沉淀法以氢氧化钠为沉淀剂。在近紫外光的激发下，荧光粉在黄色区域发光，在 400 纳米到 800 纳米的范围内，由于电子从氧转移到具有 Td 对称性的四面体 VO4 上的电荷转移，荧光粉向高波长方向发出不对称的发射带。CPM 合成荧光粉的发光强度远远高于 CM 合成荧光粉。与温度相关的 PL 结果表明，这种荧光粉具有热稳定性，在 353 K 时仍能保持 80% 的初始亮度。CPM 合成荧光粉的量子效率（33%∼）也是 CM 合成荧光粉的两倍之多。总体结果表明，紫外线转换黄色发光荧光粉可以替代 WLED 中使用的蓝绿荧光粉组合。因此，可以通过降低再吸收的概率来提高白光 LED 的效率。
{"title":"Self-emitting yellow phosphor with enough quantum efficiency and thermal stability for light emitting diodes","authors":"A.K. Bedyal , Rajan Singh , H.C. Swart , Vinay Kumar","doi":"10.1016/j.chphi.2024.100739","DOIUrl":"10.1016/j.chphi.2024.100739","url":null,"abstract":"<div><div>To get high quality white light from the combination of blue light emitting diode (LED) and yellow emitting YAG phosphor is still an issue. Herein, we report a self-emitting Zn<sub>3</sub>(VO<sub>4</sub>)<sub>2</sub> yellow phosphor synthesized by combustion method (CM) and co-precipitation method (CPM). Urea was used as a fuel for combustion and sodium hydroxide was used as precipitating agent for co-precipitation route. Under near UV excitation, the phosphors emit in the yellow region with an asymmetric emission band towards the higher wavelength in the range from 400 nm to over 800 nm due to the charge transfer transition of an electron from the oxygen to the tetrahedra VO<sub>4</sub> with T<sub>d</sub> symmetry. The luminescence intensity for the CPM synthesized phosphor was much higher than the CM synthesized phosphor. Temperature dependent PL results suggested that the phosphor is thermally stable and retain its 80 % of the initial brightness at 353 K. The quantum efficiency of the CPM synthesized phosphor (∼ 33 %) is also most double the CM synthesized phosphor. The overall results suggest that a UV converted yellow emitting phosphor could be a potential alternative for the combination of blue and green phosphor used in WLED. As a result, the efficiency of the white LED can be enhanced by reducing the probability of the reabsorption.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100739"},"PeriodicalIF":3.8,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319282","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 : 2024-09-14DOI: 10.1016/j.chphi.2024.100735
S. Ranjitha , S. Bhuvaneswari , C. Sudhakar , V. Aroulmoji
Phycocyanin from Spirulina (blue-green algae) is used as photosensitizer to fabricate biosensitized solar cells (BSSC). Pigments are extracted in different solvents such as water, ethanol and acetone. Pure and silver-doped ZnO nanoparticles were prepared by simple microwave technology, and BSSCs were prepared by spin coating method. The structure, morphology, optical properties and electrochemistry of the prepared materials were examined by powder X-ray diffraction, field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), ultraviolet-visible light spectroscopy and electrochemical impedance spectroscopy. The main observation of this research is the decrease of the energy band gap value due to doping of “Ag” ions, which will delay the recombination rate and increase the photovoltaic conversion efficiency by 2.87 % compared to pure ZnO nanoparticles (0.74 %). The photocurrent density-photo voltage (J-V) characteristics of fabricated BSSC using Pycocyanine pigments under various solvent-adsorbed conditions on nanocrystalline pure ZnO and Ag-doped ZnO film electrodes were carried out. The pigments in association with the water solution show the short-circuit photocurrent density Jsc of around 9.80 mA/cm2 and the open-circuit photovoltage Voc of 0.84 V, under an illumination intensity of 40 mW/cm2 respectively. The results of the present study reveals that “Ag” doped ZnO nanoparticles may be a promising candidate for the future BSSC applications.
{"title":"Synthesis and development of novel sensitizer from Spirulina pigment with silver doped ZnO nano particles for bio-sensitized solar cells","authors":"S. Ranjitha , S. Bhuvaneswari , C. Sudhakar , V. Aroulmoji","doi":"10.1016/j.chphi.2024.100735","DOIUrl":"10.1016/j.chphi.2024.100735","url":null,"abstract":"<div><div>Phycocyanin from Spirulina (blue-green algae) is used as photosensitizer to fabricate biosensitized solar cells (BSSC). Pigments are extracted in different solvents such as water, ethanol and acetone. Pure and silver-doped ZnO nanoparticles were prepared by simple microwave technology, and BSSCs were prepared by spin coating method. The structure, morphology, optical properties and electrochemistry of the prepared materials were examined by powder X-ray diffraction, field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), ultraviolet-visible light spectroscopy and electrochemical impedance spectroscopy. The main observation of this research is the decrease of the energy band gap value due to doping of “Ag” ions, which will delay the recombination rate and increase the photovoltaic conversion efficiency by 2.87 % compared to pure ZnO nanoparticles (0.74 %). The photocurrent density-photo voltage (J-V) characteristics of fabricated BSSC using Pycocyanine pigments under various solvent-adsorbed conditions on nanocrystalline pure ZnO and Ag-doped ZnO film electrodes were carried out. The pigments in association with the water solution show the short-circuit photocurrent density J<sub>sc</sub> of around 9.80 mA/cm<sup>2</sup> and the open-circuit photovoltage V<sub>oc</sub> of 0.84 V, under an illumination intensity of 40 mW/cm<sup>2</sup> respectively. The results of the present study reveals that “Ag” doped ZnO nanoparticles may be a promising candidate for the future BSSC applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100735"},"PeriodicalIF":3.8,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419288","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 : 2024-09-11DOI: 10.1016/j.chphi.2024.100734
N. Vijayakumar , A. Thirugnanasundar
In order to create reliable and effective energy storage systems, it is crucial to choose electrode materials that exhibit high stability and energy density. In this work, MnCo2S4@MnCo2O4 core@shell nanoneedle-like nanostructures (MCS@MCO/rGO) are synthesised over a rGO sheet using an innovative and easy hydrothermal technique. Electrolyte transport and sulphur incorporation during charge-discharge reactions are both made easier by the core@shell nanostructured arrays' large active surface area. With an appropriate pore size distribution centred at 13.4 nm and a high surface area of 125.4 m2g-1, the ternary electrodes composed of MCS@MCO and rGO have a rich mesoporous structure. A specific capacitance of 1346 Fg-1 at 1 Ag-1 demonstrates the exceptional performance of the MCS@MCO/rGO ternary electrode. The MCS@MCO/rGO ternary electrodes show a remarkable cyclic stability of 88.9 % capacity retention over 10,000 cycles, according to the cycling stability studies. With an impressive power density of 1010 Wkg-1 and remarkable cycling stability (95.5 % retention of the original capacitance after 10,000 cycles), the manufactured MCS@MCO/rGO//AC ACS displays an impressive energy density of 57.5 Whkg-1. The mesoporous structure is excellent for increasing the characteristics of supercapacitor electrodes, as these astounding results can demonstrate.
{"title":"Design and fabrication of MnCo2O4@MnCo2S4 Core@Shell nanostructured arrays decorated over the rGO sheets for high-performance asymmetric supercapacitor","authors":"N. Vijayakumar , A. Thirugnanasundar","doi":"10.1016/j.chphi.2024.100734","DOIUrl":"10.1016/j.chphi.2024.100734","url":null,"abstract":"<div><p>In order to create reliable and effective energy storage systems, it is crucial to choose electrode materials that exhibit high stability and energy density. In this work, MnCo<sub>2</sub>S<sub>4</sub>@MnCo<sub>2</sub>O<sub>4</sub> core@shell nanoneedle-like nanostructures (MCS@MCO/rGO) are synthesised over a rGO sheet using an innovative and easy hydrothermal technique. Electrolyte transport and sulphur incorporation during charge-discharge reactions are both made easier by the core@shell nanostructured arrays' large active surface area. With an appropriate pore size distribution centred at 13.4 nm and a high surface area of 125.4 m<sup>2</sup>g<sup>-1</sup>, the ternary electrodes composed of MCS@MCO and rGO have a rich mesoporous structure. A specific capacitance of 1346 Fg<sup>-1</sup> at 1 Ag<sup>-1</sup> demonstrates the exceptional performance of the MCS@MCO/rGO ternary electrode. The MCS@MCO/rGO ternary electrodes show a remarkable cyclic stability of 88.9 % capacity retention over 10,000 cycles, according to the cycling stability studies. With an impressive power density of 1010 Wkg<sup>-1</sup> and remarkable cycling stability (95.5 % retention of the original capacitance after 10,000 cycles), the manufactured MCS@MCO/rGO//AC ACS displays an impressive energy density of 57.5 Whkg<sup>-1</sup>. The mesoporous structure is excellent for increasing the characteristics of supercapacitor electrodes, as these astounding results can demonstrate.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100734"},"PeriodicalIF":3.8,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002780/pdfft?md5=1b864eb2930219ca6ac89be4f048ec4a&pid=1-s2.0-S2667022424002780-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142239498","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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