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Tuning of Magnetism and Band Gap in 2D-Chromia via Strain Engineering 基于应变工程的二维chromia的磁性和带隙调谐
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i11.4472
{"title":"Tuning of Magnetism and Band Gap in 2D-Chromia via Strain Engineering","authors":"","doi":"10.56042/ijpap.v61i11.4472","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.4472","url":null,"abstract":"The area of intrinsic two-dimensional (2D) materials is spreading widely day by day due to their easily availability and interesting applications. As a newly exfoliated 2D material from bulk Cr2O3 mineral, 2D-Chromia is most far ultrathin magnetic indirect band gap semiconductor with low Curie Temperature (TC). For the present work, we have carried out the detailed structural analysis of 2D-Chromia by prefacing strain via means of density functional theory (DFT). 2D-Chromia in pristine form comes out to ferromagnetic with considerable total spin magnetic moment of 12 μB per unit cell and large band gap (0.72/3.71 eV in majority/minority spin channel). But the presence of low TC and large band gap limits its applications. Thus, in present work, we have checked the dependence of magnetic state and band gap on tensile and compressive strains. Our results indicate that band gap depends strongly on both the strains but magnetic ground state remains unaffected strain on applying. These findings summarize that the resulting 2D-Chromia under study has broad application prospective in spintronics, transistors, and memory-based devices.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136305450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Characterization of Activated Carbon from Corn Cobs using KOH Activation KOH活化法合成玉米芯活性炭及表征
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i11.3470
{"title":"Synthesis and Characterization of Activated Carbon from Corn Cobs using KOH Activation","authors":"","doi":"10.56042/ijpap.v61i11.3470","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.3470","url":null,"abstract":"The enormous production of agricultural waste has created major problems for polluting the environment. Current efforts are focused on developing cost-effective and eco-friendly alternatives for disposal of waste materials. Agricultural wastes might be utilized as biochar and activated carbon (AC) precursors due to their higher carbon contents. In the present study, the activated carbon derived from corn cob biomass has been prepared successfully by the pyrolysis method at different temperatures i.e. 600 & 800 °C using potassium hydroxide activation. The synthesized materials (AC) were characterized using different techniques like X-ray diffraction, UV-Visible Spectroscopy, FTIR and N2 adsorption/desorption isotherm. The FTIR study identified the functional groups and XRD analysis revealed the structure of the prepared material. The FE-SEM images showed that activation of biochar resulted into formation of porous activated carbon with various shapes and sizes of pores. The high surface area 575 m2/g and pore volume 0.291 cm3/g of AC at 800 °C temperature were observed with BET analysis. The optical band gap determined using UV-Vis absorption spectroscopy indicates that the absorption edge lies in the ultra-violet region of the optical spectra. The findings of the present study highlight the potential of utilizing agro-wastes as effective precursors for producing activated carbon with minimal expenses. This carbon variant shows promise in various applications such as water purification, metal recovery, energy devices, etc.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136305666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural and optical properties of α-Fe2O3/ZnO nanocomposite in wastewater treatment α-Fe2O3/ZnO纳米复合材料在废水处理中的结构和光学性能
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i9.3406
{"title":"Structural and optical properties of α-Fe2O3/ZnO nanocomposite in wastewater treatment","authors":"","doi":"10.56042/ijpap.v61i9.3406","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3406","url":null,"abstract":"The present work aims to investigate the structural and optical characteristics of α-Fe2O3, ZnO, and α-Fe2O3/ZnO nanocomposite synthesized by hydrothermal method and their application in the purification of dye-contaminated water. Synthesized samples were characterized by XRD, UV and FTIR. The XRD pattern of α-Fe2O3/ZnO nanocomposite revealed two distinct phases corresponding to α-Fe2O3 and ZnO in the synthesized nanocomposite. The characteristic absorbance peaks of α-Fe2O3/ZnO nanocomposite were observed in UV visible spectra with a bandgap of 2.50 eV. The photocatalytic properties of the as-synthesized nanocomposite have been evaluated by the photodegradation of methylene blue (MB) dye under UV irradiation. Compared to the pure metal oxides (α-Fe2O3 and ZnO), the enhanced photodegradation efficiency of nanocomposite for MB dye was observed to be 78% in 105 minutes. This improved photocatalytic activity can be ascribed to the efficient charge transfer in the corresponding nanocomposite, which in turn can be attributed to the reduced recombination probability of photo-induced carriers. The as-synthesized nanocomposite could be appropriate for dye wastewater treatment.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In In-silico Identification of Potential Inhibitors of Human Dihydrouridine Synthase 2 for Cancer Therapy 用于癌症治疗的人二氢吡啶合酶2潜在抑制剂的计算机鉴定
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i9.3495
{"title":"In In-silico Identification of Potential Inhibitors of Human Dihydrouridine Synthase 2 for Cancer Therapy","authors":"","doi":"10.56042/ijpap.v61i9.3495","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3495","url":null,"abstract":"The formation of dihydrouridine from uridine substrate is catalysed by the human tRNA-dihydrouridine synthase (hDus2) enzyme. The abundance of dihydrouridine, possibly accumulated due to the aberrant function of hDus2, is linked with carcinogenesis. In this study, we focused on hDus2 enzyme, in hopes of discovering novel molecule with affinity for its tRNA binding site. Using the computational method, we performed virtual screening of a natural compound library (NPACT) with Autodock Vina, followed by validation using Smina and Idock. The top hits ZINC08219592, ZINC44387960, and ZINC95098958 were further investigated for their ADME properties to assess their potential as drug candidates. Additionally, the electronic structure properties of the lead molecules were investigated using Density Functional Theory (DFT). Our findings suggest that the identified natural molecules may act as potential hDus2 binders, opening new possibilities for the development of targeted anticancer drugs. This study provides a foundation for further research and the potential advancement of cancer therapeutics targeting on hDus2.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Analysis of Natural Uranium in Groundwater of Jhajjar District of Haryana, India using LED Fluorimeter 用LED荧光计分析印度哈里亚纳邦Jhajjar地区地下水中的天然铀
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i11.3364
{"title":"Analysis of Natural Uranium in Groundwater of Jhajjar District of Haryana, India using LED Fluorimeter","authors":"","doi":"10.56042/ijpap.v61i11.3364","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.3364","url":null,"abstract":"Natural radioactivity has been a part of the environment since the creation of earth. Natural elements like uranium and its by-products can be reason of health problems if they are present in groundwater at excessive amount. Uranium is very harmful because it is very toxic. This study gives the information about the uranium concentration in 40 groundwater samples collected from different water sources like hand pump and tube wells of different depths from numerous locations of Jhajjar district of Haryana, India. Uranium concentration was measured using the LED fluorimetry technique. The observed value of uranium concentration ranged from 5 μgL-1 to 91 μgL-1 with mean value of 28.49 μgL-1. The mean value of uranium concentration is below the safe limit suggested by World Health Organisation (WHO) and Atomic Energy Regulatory Board (AERB), India. The uranium concentration in some region is high because of nearby industries, increasing uses of fertilizer for agriculture and the local subsurface geology of the region. The calculated risk factors for lifelong cancer morbidity and mortality are not significant because they are much lower than the permitted hazard limits. The chemical toxicity of uranium is measured in form of LADD (Lifetime Average Daily Dose) value was ranging from 0.39 to 6.67 μg kgˉ¹ dayˉ¹ with mean value of 2.02 μg kgˉ¹ dayˉ¹g which is more than the WHO recommended daily consumption threshold of LADD of 1.0 μg kgˉ¹ dayˉ¹. Values of annual effective dose is varying from 0.89-15.16 μSv/Y with mean value is 4.74 μSv/Y, which is below the safe limit of 100 μSv/y (WHO).","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136305225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assessment of Age-Dependent Radiation Dose and Toxicological Risk of Uranium in Ground Water around Uranium Mines in Sikar, Rajasthan 拉贾斯坦邦锡卡尔地区铀矿周围地下水中铀的年龄依赖性辐射剂量及毒理学风险评估
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i10.2690
{"title":"Assessment of Age-Dependent Radiation Dose and Toxicological Risk of Uranium in Ground Water around Uranium Mines in Sikar, Rajasthan","authors":"","doi":"10.56042/ijpap.v61i10.2690","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2690","url":null,"abstract":"Uranium concentration in forty-six groundwater samples collected from the region near the uranium deposits in the Royal village of Sikar district, Rajasthan, is determined using the LED fluorimetry technique. Age-dependent annual effective dose, radiological, and chemical toxicity risks are calculated to assess health risks associated with the groundwater for the people living in the nearby area. Uranium concentrations of different samples vary from 4.79–266.28 µg/L with an average value of 74.36 µg/L Overall 69% and 43% of samples exhibit uranium concentrations greater than recommended limits of WHO and AERB, respectively. Excess cancer risk values lie in the range from 1.36 × 10-5-7.54 × 10-4and 2.10 × 10-5-1.17 × 10-3 with mean values of 2.11 × 10-4 and 3.26 × 10-4 for mortality and morbidity, respectively. LADD value lies in the range of 0.35 µg/kg/day to 19.51 µg/kg/day with a mean value of 5.44 µg/kg/day. The hazard quotient value for 43.4% and 84.7% of samples is greater than unity according to AERB and WHO standards, respectively. The uranium retention and effective radiological dose to various body organs are estimated using biokinetic modelling. Physico-chemical parameters and their correlation with uranium concentration are also evaluated. A positive correlation is found between TDS and uranium concentration.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135494878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative 苯甲酸衍生物的晶体学、量子化学和分子对接分析
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i9.3312
{"title":"Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative","authors":"","doi":"10.56042/ijpap.v61i9.3312","DOIUrl":"https://doi.org/10.56042/ijpap.v61i9.3312","url":null,"abstract":"The compound 2-(3-phenyl)-5-((m-toluloxy) methyl)-4H-1,2,4-triazole-4-yl) benzoic acid (PTMTBA) has been characterized using various analytical techniques such as NMR, FT-IR, and single crystal X-ray diffraction. The molecular structure reveals some fascinating features. The O1—H1…N4 and C—H…π intermolecular hydrogen bonding between molecules constitute a three-dimensional molecular network. The crystal structure has been optimized using both Hartree-Fock (HF) and Density functional theory (DFT) calculations. The molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) of the molecule have been analyzed to gain insight into its physical and chemical properties. 3D Hirshfeld surfaces and allied 2D fingerprint plots have been analyzed for molecular interactions. The molecule docks very well with the target protein (PDB code: 3FFP), indicating it to be an effective inhibitor of carbonic anhydrase.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hole Transport Layer Optimization for Mixed Halide Perovskite based Solar Cells to achieve Better Photovoltaic Performance 混合卤化物钙钛矿基太阳能电池的空穴传输层优化以获得更好的光伏性能
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i10.2573
{"title":"Hole Transport Layer Optimization for Mixed Halide Perovskite based Solar Cells to achieve Better Photovoltaic Performance","authors":"","doi":"10.56042/ijpap.v61i10.2573","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.2573","url":null,"abstract":"Methylammonium lead iodide (MAPbI3) has been emerged out as an efficient perovskite absorber material in solar cell applications and extensively studied on both experimental and theoretical fronts. However, these MAPbI3-based perovskite solar cells (PSCs) undergo degradation due to thermal instability of MAPbI3, which in-turn deteriorates the performance of PSC for a long-run. In this work, we deal with the computational analysis of mixed-halide MAPb(I1-xClx)3 based PSCs by changing hole transport layers (HTLs) so that higher efficiency can be aimed. It has been observed that not only the appropriate band alignment of HTL with perovskite, but the mobility of HTL also play a pivotal role in achieving the better photovoltaic (PV) performance. Furthermore, it is noteworthy that Cu2O exhibits a better PV performance in contrast to other HTLs considered in our study. Thus, the present simulation work paves a path for the experimentalists to design similar PSCs by cutting-down the cost of experimental trials.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Annealing-assisted SnO2 Thin Film for Selective Hydrogen Gas Sensor 用于选择性氢气传感器的退火辅助SnO2薄膜
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i10.319
{"title":"Annealing-assisted SnO2 Thin Film for Selective Hydrogen Gas Sensor","authors":"","doi":"10.56042/ijpap.v61i10.319","DOIUrl":"https://doi.org/10.56042/ijpap.v61i10.319","url":null,"abstract":"Today, monitoring and classification of hydrogen gas by metal oxide-based sensors are widely studying to improve their selectivity and stability. In present work, hydrogen sensing properties of magnetron sputtered deposited pure SnO2 thin films have been studied. The pure SnO2 thin film was deposited on glass substrate and as-deposited film was annealed at 450 °C for 6 hrs. The annealed SnO2 thin film has crystalline tetragonal structure, granular surface morphology and non-stoichiometry elemental composition of tin and oxygen vacancies. A higher gas sensing response is obtained for annealed SnO2 thin film as compare to as-deposited SnO2 thin film.A limit of detection (LOD) ~175 ppb is estimated for annealed SnO2 thin film-based sensor. This sensor exhibits fast response and recovery time of 42 s/52 s for 50 and 500 ppm hydrogen gas, respectively. The sensor is found highly selective towards H2 gas in compare to different gases such as methane, carbon monoxide and nitrogen dioxide.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135496247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of Iron Oxide Nanoparticles from Scrapped Waste Materials for Efficient Dye Removal to Purify Industrial Waste Water 废料合成氧化铁纳米颗粒高效除染净化工业废水
4区 物理与天体物理
Indian Journal of Pure & Applied Physics Pub Date : 2023-01-01 DOI: 10.56042/ijpap.v61i11.3113
{"title":"Synthesis of Iron Oxide Nanoparticles from Scrapped Waste Materials for Efficient Dye Removal to Purify Industrial Waste Water","authors":"","doi":"10.56042/ijpap.v61i11.3113","DOIUrl":"https://doi.org/10.56042/ijpap.v61i11.3113","url":null,"abstract":"In this investigation, we used a circular economy approach by recycling metal scrap from industry as a component in creating nanoparticles. For producing iron oxide NPs we used electrochemical method with scrapped rusted iron nails as electrodes. In this technique, we used 50mM ferrous sulphate solution as an electrolyte and a direct current power supply. Different methods were used to characterise the synthesised iron oxide NPs, including ultraviolet-visible (UV-visible) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), and transmission electron microscopy (TEM). The results demonstrated that the synthesised iron oxide NPs have an average crystallite size of 7.54 nm. Iron oxide NPs has potential to adsorb Congo red dye hence prepared NPs have been utilised for the adsorption of Congo red dye.","PeriodicalId":13509,"journal":{"name":"Indian Journal of Pure & Applied Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136305444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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