{"title":"Pressure Induce Variations in the Lattice Constant and Energy Gap of SrThO3","authors":"Saleem Ayaz Khan, Shahina Bibi, Kainat Arif","doi":"10.52700/jn.v1i2.20","DOIUrl":"https://doi.org/10.52700/jn.v1i2.20","url":null,"abstract":"SrThO3 belong to stable perovskites family. Some theoretical works have been performed on this compound. However the pressure effect in the pressure range 0 to 30 GPa was never conducted. This work highlights the importance of the hydrostatic compression on the lattice constant and energy bandgap of the compound. Lattice parameter is found to decrease with increasing pressure. SrThO3 comes out as a direct band gap material. We discussed the effect of pressure on the energy band gap and got to know that overall energy band gap decreases as pressure increases. Finally we discussed the density of states of SrThO3 and plotted it against energy.","PeriodicalId":16381,"journal":{"name":"JOURNAL OF NANOSCOPE (JN)","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82925336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Noshina Zererak, Fakhr un Nisa, B. Liaqat, F. Kousar
{"title":"First Principle’s Prediction of the Electronic and Optical properties of Ca4Bi6O13","authors":"Noshina Zererak, Fakhr un Nisa, B. Liaqat, F. Kousar","doi":"10.52700/jn.v1i01.13","DOIUrl":"https://doi.org/10.52700/jn.v1i01.13","url":null,"abstract":"Inside a system of DFT made on maximum capacity goals on the Electronic structure, electronic charge thickness, Fermi surface and optical properties we will play out a top to bottom examination of Ca4Bi6O13 compound. With DOS the investigated compound have metallic nature at a Fermi vitality equivalent to 16.4, 16.27 and 14.89 states/eV, and the straightforward direct lowtemperature electronic explicit warmth coefficient (?) for EVGGA, GGA and LDA is start to be 2.84, 2.82 and 2.58 mJ/mol-K2 correspondingly. The fanciful and genuine pieces of the dielectric work were expected by optical scattering. We feature that in the fanciful and genuine pieces of the recurrence subordinate dielectric work the sharp ascent at low energies (underneath 1.0 eV). We can gather the outcomes as: it is appeared by the electronic structure counts that valence band most extreme and the conduction band least happens at ?-point, bringing about an immediate vitality band hole. The conduction band in the higher vitality state comprises of Ca 3d states and the conduction band in the lower vitality locale is essentially made with the admixture of Bi 6p and O 2p.The thickness of states uncover that the conduction groups are generally made out of Cr-d states, though the valence groups are fundamentally overwhelmed by Cr-d, N-p and O-p states. The incomplete thickness of positions shows that there is a solid hybridization between O-p and N-s, Cr-d and C-p and furthermore between N-p and C-p states. The electronic charge thickness investigation shows that there is solid covalent bonds between Cr-d N-p, O-p and Cr-p, N-p and C-p and furthermore between Cr-d and O-p iotas. The TE (thermo-electric) study suggests that this material has potential in thermoelectric side.","PeriodicalId":16381,"journal":{"name":"JOURNAL OF NANOSCOPE (JN)","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86021241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Maria Nisar, M. Umbreen, Sunaina Rafique, B. Liaqat, K. Batool, Iqra Shahzadi, Yasmin Zahra, Hafiza Batool
{"title":"Optical Properties of ZnS and Effect of Doping with Transition Elements","authors":"Maria Nisar, M. Umbreen, Sunaina Rafique, B. Liaqat, K. Batool, Iqra Shahzadi, Yasmin Zahra, Hafiza Batool","doi":"10.52700/jn.v1i01.12","DOIUrl":"https://doi.org/10.52700/jn.v1i01.12","url":null,"abstract":"By the help of density functional theory for a Cu doped ZnS compound the charge density,Fermi surface and electronic structure have been examined. We have used (FP-LAPW)method, to deal with interchange relationship potential for solving of kohn-sham equations.We apply generalized gradient approximation (GGA), local density approximation (LDA)and Engel-Vosko GGA (EVGGA). Cu doped ZnS compound confirms that nature ofmaterial is metallic and Fermi energy (EF) is obtained by the overlapping of Cu-p and Znd state. At Fermi energy (EF) calculated density of states is 51.932, 18.655 and 13.235 states/ev, and low-temperature electronic specific heat co-efficient (?) is found to be9.008mJ/mol-K2 for GGA, 3.236mJ/mol-K2 for LDA, and it was 2.295mJ/mol-K2 forEVGGA respectively. The thermal properties and optical constant were also discussed andcalculated.","PeriodicalId":16381,"journal":{"name":"JOURNAL OF NANOSCOPE (JN)","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85493571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Water Dispersed Aspartame @Graphene Oxide Nanosensor for Electrochemical Oxidation and Sensing of Atenolol","authors":"Sayed Tayyab Raza Naqvi, Rahat Nawaz, Dilshad Hussain, Saadat Majeed, Rimsha Ashaq","doi":"10.52700/JN.V1I01.11","DOIUrl":"https://doi.org/10.52700/JN.V1I01.11","url":null,"abstract":"In present work, aspartame as an inexpensive, biocompatible and ecofriendly material have been used to modify graphene oxide via non-covalent p–p stacking in aqueous solution. The aromatic aspartame, an amphilic dipeptide derivative, as an efficient dispersing agent produces stable graphene oxide suspension through ultra-sonication. Aspartame@graphene oxide modified glassy carbon electrode was used as a nanosensor for determination of Atenololthrough cyclic voltammetry over a wide pH, scan rate and concentration range. The aspartame@ GO nanosensor detects the atenolol (b –blocker drug) to micro molar level in aqueous solution at optimized conditions. The proposed sensor can be used for detection of other biochemicals and biomolecules with high sensitivity and selectivity.","PeriodicalId":16381,"journal":{"name":"JOURNAL OF NANOSCOPE (JN)","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90150179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Structural, electronic properties and reflectivity of ScTGe (Ag, Cu) Compounds","authors":"Shamim Khan, Saima, Yousaf Zada","doi":"10.52700/jn.v1i01.10","DOIUrl":"https://doi.org/10.52700/jn.v1i01.10","url":null,"abstract":"We have investigated structural, electronic and optical properties of half-Heusler materials Scandium Silver Germanium (ScAgGe) and Scandium Copper Germanium (ScCuGe) compounds by using state of the art FPLAPW based on the DFT. Optimization procedure is used to obtain the structural properties of the compounds. The bands of these compounds ScTGe(T= Ag, Cu) cross the Fermi level so these compounds show semi-metallic nature. The density of states shows mixed s and d states in the bands. From the optical spectrum of compounds, it is observed that reflectivity of these compounds is very high.","PeriodicalId":16381,"journal":{"name":"JOURNAL OF NANOSCOPE (JN)","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82799365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nadia Munir, B. Liaqat, K. Batool, Rubia Shafiq, Naseem Akhter, M. Sattar, K. Tariq
{"title":"Experimental investigation of low dimensional spin system in metal oxides","authors":"Nadia Munir, B. Liaqat, K. Batool, Rubia Shafiq, Naseem Akhter, M. Sattar, K. Tariq","doi":"10.52700/jn.v1i01.14","DOIUrl":"https://doi.org/10.52700/jn.v1i01.14","url":null,"abstract":"Nano particles of SrCrO4 were manufactured by sol-gel technique. The crystal part ofSrCrO4 is monoclinic having space group P21/n. We calcined it at 950°C temperature. Its cand a lattice parameter are 6.77 and 7.08 which is very close to the reported ones. Ba and Cadoped SrCrO4 were also synthesized by sol-gel method by various concentrations for x= 0.2,0.4, 0.6 and 0.8. Doping samples also sintered at 950°C for 2 hours in order to obtain finepowder. Different characterization techniques such as XRD, Ultra-violet-Spectroscopy, PLSpectroscopy and FTIR Spectroscopy were used to analyze SrCrO4, Ba and Ca-dopedSrCrO4. XRD tells us about the crystal size and dislocation density of samples. The value of2? for the XRD patterns is ranging from 5 to 95. Four peaks are observed in the UV-spectraof SrCrO4 which occur at 350nm, 380nm, 700nm and 750nm. The UV band gap of SrCrO4is 3.25 eV. In PL spectra, two peaks are observed one at 480nm and other at 410nm. At480nm, the energy of emitted photons is 2.5eV, while at 410nm the emitted photons hasenergy of 3ev. In the FTIR analysis, the core modes frequently showed by CrO4 unit aresymmetric stretching bond (?1 (A1)), symmetric bending mode (?2 (E)), asymmetricstretching mode (?3 (F2)) and asymmetric bending mode (?4 (F2)).","PeriodicalId":16381,"journal":{"name":"JOURNAL OF NANOSCOPE (JN)","volume":"56 14","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91401366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}