Shruthi Nair- Savitribai Phule Pune University
Shruthi Nair
- Savitribai Phule Pune University
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28
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Introduction
Current institution
Publications
Publications (28)
Lead‐free ternary bismuth halide perovskites A3Bi2X9 have gained much attention as a solution for toxic and unstable lead halide perovskites due to their facile solution processability, high optical absorption coefficient, and high stability. However, their photovoltaic performance remains poor due to their wide bandgap (∼2 eV), and poor charge tra...
Indium selenide (γ-In2Se3) films were prepared using RF magnetron sputtering. Influence of deposition time on structural, optical, morphological, and photoelectrochemical (PEC) performance was studied. Formation of γ-In2Se3 is confirmed by low angle XRD, Raman spectroscopy, and XPS analysis. Surface morphology investigated using FE-SEM shows that γ...
Herein, we report the synthesis of ZnO nanorod films onto FTO (fluorine-doped tin oxide) substrates using the solution-processed electrodeposition method. As-synthesized ZnO nanorod films obtained from electrodeposition were modified to form zinc ferrite (ZnFe2O4) thin films by Fe incorporation through varying molar concentrations. The formation of...
Zinc oxide nano-sheets (ZNS) loaded with Zeolitic Imidazole Framework 8 (ZIF8) nanocrystals, i. e. (ZNS@ZIF8) thin films, were successfully synthesized using electrodeposition and facile chemical bath deposition (CBD) for photoelectrochemical (PEC) splitting of water. The formation of ZNS nano-sheets and ZIF8 nano-crystals has been confirmed by fie...
Objective
Phosphorus doped hydrogenated nano-crystalline silicon (nc-Si:H) thin films were synthesized by catalytic chemical vapor deposition (Cat-CVD) method.
Methods
The effect of deposition pressure on opto-electronic and structural properties was studied using various analysis techniques such as low angle XRD analysis, FTIR spectroscopy, Raman...
Herein, we report synthesis of highly stable, Pb-free bismuth iodide (BiI3 or BI), stoichiometric methylammonium bismuth iodide [(CH3NH3)3Bi2I9 or MA3Bi2I9 or s-MBI] and non-stoichiometric methylammonium bismuth iodide [(CH3NH3)2BiI5 or MA2BiI5 or Ns-MBI] perovskites thin films for photodetector application. These films are synthesized at room temp...
In this paper, we synthesized lead-free cesium bismuth iodide (Cs3Bi2I9) perovskite films by solution process using one-step spin-coating technique. Formation of Cs3Bi2I9 perovskite was confirmed by X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy and transmission electron microscopy analysis. The XRD analysis showed th...
Objective
Herein, we report the effect of variation of hydrogen flow rate on the properties of Si:H films synthesized using PE-CVD method. Raman spectroscopy analysis show an increase in crystalline volume fraction and crystallite size implying that hydrogen flow in PE-CVD promotes the growth of crystallinity in nc-Si:H films with an expense of a r...
Bismuth halide perovskites have been proposed as a non-toxic and chemically stable alternative to lead halide perovskites. Despite being highly stable, the devices based on bismuth perovskites have not been able to compete with the lead counterparts in terms of its efficiencies. The compounds that have been extensively studied i.e. Cs3Bi2I9 and MA3...
In this paper we report synthesis of highly conducting and optically transparent indium tin oxide (ITO) films with high charge carrier mobility using radio frequency (RF) magnetron sputtering without any post-annealing treatment. All deposited films show high optical transmittance in the visible region (> 85 %) and the band gap ∼ 3.54 eV. Based on...
Tin doped indium oxide (ITO) films with high conductivity and charge carrier mobility were deposited at room temperature using RF-magnetron sputtering, without any post annealing treatment. It is observed that structural, optical, morphological and electrical properties of these ITO films depend on deposition time. All the synthesized films show op...
In this paper, we report the effect of sulfur (S) substitution with selenium (Se) in CZTS nanocrystals prepared by hot injection method. The formation of kesterite-copper zinc tin sulfide (Cu2ZnSnS4, CZTS) and copper zinc tin selenide (Cu2ZnSnSe4, CZTSe) nanocrystals is confirmed by X-ray diffraction (XRD), Raman spectroscopy and transmission elect...
![Electronic charge density contour plot in the [1 0 1] crystallographic...](publication/334523010/figure/fig3/AS:11431281208255809@1701389882194/Electronic-charge-density-contour-plot-in-the-101-crystallographic-plane-of-Cs2TlBiI6_Q320.jpg)
The recent development of halide double perovskites A2B'B"X6 with favorable band gaps have provided a new search direction for stable Pb-free perovskite solar cells. Here, we propose a new lead free double perovskite Cs2TlBiI6 as a potential candidate for perovskite solar cell absorber. We probe the structural, electronic and optical properties of...
In the present work, lead bismuth selenide (PbBi2Se4) nano‐flowers are synthesized by using a simple solvothermal method. Humidity sensor and photodetector based on PbBi2Se4 nano‐flowers are fabricated on indium tin oxide (ITO) substrates and their sensing properties are investigated. Formation of PbBi2Se4 is confirmed by XRD, EDS, and XPS whereas...
![Fig. 3 Raman spectra of as purchased TiO 2 powder [Curve (a)],...](profile/Somnath-Bhopale/publication/330766863/figure/fig2/AS:724398172540928@1549721391134/Raman-spectra-of-as-purchased-TiO-2-powder-Curve-a-asprepared-TiO-2-Curve-b-and_Q320.jpg)
In present work we report synthesis of rutile-TiO2 by using a simple solvothermal method. The formation of pure single phase rutile-TiO2 has been confirmed by X-ray diffraction (XRD) and Raman spectroscopy analysis. The XRD analysis revealed that as-prepared and soaked-TiO2 has pure rutile phase with tetragonal crystal structure. The field emission...
In present work, Mo films were deposited on corning glass substrates using DC-Magnetron sputtering. Influence of DC sputtering power on electrical, structural, morphological, optical and topological properties has been investigated by using Hall effect, Х-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), UV-Visible spectr...
In the present study we report the one step facile synthesis of pristine lead bismuth selenide (PbBi2Se4) and reduced graphene oxide (rGO) and its composites with PbBi2Se4. Formation of pristine PbBi2Se4 and rGO–PbBi2Se4 composite were confirmed by X-ray diffraction and X-ray photoelectron spectroscopy. The surface morphology and topography investi...
In the present study, we report synthesis of tin sulfide (SnS) nano-rods using a simple solvothermal method at different reaction time period. The formation of single phase SnS has been confirmed by X-ray diffraction (XRD) and Raman analysis. The XRD analysis revealed that the predominant phase in all prepared samples is orthorhombic SnS. The forma...
Single crystal thin films of CdS were grown onto glass substrates by RF magnetron sputtering at var ious substrate temperatures. Structural, optical and morphology properties of these films were investigated through low angle XRD, Raman spectroscopy, scanning electron microscopy (SEM), energy dispersive x-ray (EDX) spectroscopy, UV-Visible spectros...
In present study nanocrystalline tungsten carbide (nc-WC) thin films were deposited by HW-CVD using heated W filament and CF4 gas. Influence of CF4 flow rate on structural, optical and electrical properties has been investigated. Formation of WC thin films was confirmed by low angle XRD, Raman spectroscopy and x-ray photoelectron spectroscopy (XPS)...
In present work, we report synthesis of nanocrystalline Kesterite copper zinc tin sulfide (CZTS) films by RF magnetron sputtering method. Influence of calcination temperature on structural, morphology, optical, and electrical properties has been investigated. Formation of CZTS has been confirmed by XPS, whereas formation of Kesterite-CZTS films has...
Questions
Questions (5)
I am working on DFT calculations on halide perovskites using VASP. My system consists of 56 atoms and is reported to possess monoclinic symmetry. I am performing k mesh optimization for this system using following INCAR (eg. at different k-meshes 1x1x1, 2x2x2 etc.)
ISTART = 0
ICHARG = 2
ISPIN = 2
# ENCUT = 363.00 eV
EDIFF = -0.000001
EDIFFG = -0.0001
IALGO = 38
IBRION = 1
POTIM = 0.5
NSW = 150
PREC = MEDIUM
LREAL = Auto
ADDGRID = T
NPAR = 8
However, my system is not getting converged even after these many ionic iterations. I tried copying CONTCAR to POSCAR and re-running vasp but at the end the OUTCAR isn't showing "reaching structural energy minimization". How can I obtain converged energy for this system? Can anyone please suggest the solution for this ?
I have some queries regarding WAVECAR file in VASP.During geometry relaxations we start the calculations from scratch i.e ISTART = 0 in INCAR. We perform k-point convergence and encut optimization tests too. During these runs what value should be given to ISTART flag? After the optimizations, SC calculations are done ; will this calculation be a continuation job? i.e. ISTART = 1.
Finally, we perform non-SC calculations for bandstructure in which we use the preconveged CHGCAR from SC. Do we need to used preconverged WAVECAR for band structure calculations, i.e. WAVECAR from SC calculation?
Kindly help me to clarify this.
I am performing DFT calculations on halide perovskites using VASP code. I began my calculations on CsPbI3 where I took 6.2 Angstrom as lattice parameter and built the cubic structure in VESTA. Using this POSCAR I began k-mesh optimization. But I found that the total energy (TOTEN) for 1x1x1 mesh is around -17 eV while for increasing k-meshes the energy is getting converged to higher values (-14.7 ev). As far as I know, energy should be converged to lowest value as k-mesh is increased. What could be the reason for this problem? Kindly help me to solve this problem
I need to plot 2D charge densities of a bulk system (crystal) in VESTA/Xcrysden. The value of isosurface is crucial for the same. I am not able to understand clearly what exactly , isosurface and its value is. It would be of great help for me if you answer my query. Thank You
There is limited information provided in internet regarding this. Thallium iodide is water insoluble and slightly soluble in acetone. But I am looking for solvents in which TlI will be completely soluble.
