The present study investigates the electronic band structure and lattice dynamical stability of 2... more The present study investigates the electronic band structure and lattice dynamical stability of 2D monolayer sheet of Bi, BiAs and BiSb using density functional theory based on first principles calculation. All these systems are semiconductor with direct bandgap. Under tensile strain the bandgap reduces and no bandgap closing is observed upto +5% strain whereas a direct-indirect-metal transition is observed for compressive strain in all these systems. The lattice dynamical stability of these materials has been studied under strain.The present study investigates the electronic band structure and lattice dynamical stability of 2D monolayer sheet of Bi, BiAs and BiSb using density functional theory based on first principles calculation. All these systems are semiconductor with direct bandgap. Under tensile strain the bandgap reduces and no bandgap closing is observed upto +5% strain whereas a direct-indirect-metal transition is observed for compressive strain in all these systems. The lattice dynamical stability of these materials has been studied under strain.
New colorimetric receptors R1 and R2 with varied positional substitution of a cyano and nitro sig... more New colorimetric receptors R1 and R2 with varied positional substitution of a cyano and nitro signaling unit having a hydroxy functionality as the hydrogen bond donor site have been designed, synthesized and characterized by FTIR, 1H NMR spectroscopy and mass spectrometry. The receptors R1 and R2 exhibit prominent visual response for F− and AcO– ions allowing the real time analysis of these ions in aqueous media. The formation of the receptor–anion complexes has been supported by UV–vis titration studies and confirmed through binding constant calculations. The anion binding process follows a first order rate equation and the calculated rate constants reveal a higher order of reactivity for AcO− ions. The 1H NMR titration and TDDFT studies provide full support of the binding mechanism. The Hg2+ and F− ion sensing property of receptor R1 has been utilized to arrive at “AND” and “INHIBIT” molecular logic gate applications.
Scientific Reports 6: Article number: 29309; published online: 07 July 2016; updated: 24 August 2... more Scientific Reports 6: Article number: 29309; published online: 07 July 2016; updated: 24 August 2016 The original version of this Article contained a typographical error in the spelling of the author Amitava Banerjee, which was incorrectly given as Amitava Banarjee. This has now been corrected in the PDF and HTML versions of the Article.
In this work, density functional theory within the framework of generalized gradient approximatio... more In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E, Poisson’s ratio v, shear modulus G, anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.
Low temperature calcination methods have been developed to obtain anatase TiO2nanocrystals using ... more Low temperature calcination methods have been developed to obtain anatase TiO2nanocrystals using three different synthesis routes. The DSC thermograms have been used to set the annealing temperature. Various size of TiO2nanocrystals ranging from 8 nm to 16.5 nm have been used to synthesize by setting up the annealing temperature and time. The X-ray diffraction (XRD) and Raman spectrum have been used to identify and confirm the anatase crystal structure having long range ordering. The photoluminescence (PL) spectra have been recorded as a function of particle size and excitation power, which is attributed to the defects inside the grain that can migrate into the grain surface region during annealing. In a typical TiO2nanocrystals (sample TN12), luminescence efficiency increases with the decrease in size due to e-/ h+recombination process.
ABSTRACT The size and shape dependence of mechanical property of metal dioxides MO2 (M = Ti, Sn a... more ABSTRACT The size and shape dependence of mechanical property of metal dioxides MO2 (M = Ti, Sn and Ce) nanowires and nanoparticles with different shapes have been studied using a simple theoretical approach. There is an increase of the ratio of the Young's modulus at nanoscale to the bulk as size decreases. A good agreement between the present calculated and available theoretical size dependent Young's modulus is found. The Young's modulus is also discussed for different shapes of nanoparticles of metal dioxides and found minimum for the icosahedron shape MO2 nanoparticles.
The present study investigates the electronic band structure and lattice dynamical stability of 2... more The present study investigates the electronic band structure and lattice dynamical stability of 2D monolayer sheet of Bi, BiAs and BiSb using density functional theory based on first principles calculation. All these systems are semiconductor with direct bandgap. Under tensile strain the bandgap reduces and no bandgap closing is observed upto +5% strain whereas a direct-indirect-metal transition is observed for compressive strain in all these systems. The lattice dynamical stability of these materials has been studied under strain.The present study investigates the electronic band structure and lattice dynamical stability of 2D monolayer sheet of Bi, BiAs and BiSb using density functional theory based on first principles calculation. All these systems are semiconductor with direct bandgap. Under tensile strain the bandgap reduces and no bandgap closing is observed upto +5% strain whereas a direct-indirect-metal transition is observed for compressive strain in all these systems. The lattice dynamical stability of these materials has been studied under strain.
New colorimetric receptors R1 and R2 with varied positional substitution of a cyano and nitro sig... more New colorimetric receptors R1 and R2 with varied positional substitution of a cyano and nitro signaling unit having a hydroxy functionality as the hydrogen bond donor site have been designed, synthesized and characterized by FTIR, 1H NMR spectroscopy and mass spectrometry. The receptors R1 and R2 exhibit prominent visual response for F− and AcO– ions allowing the real time analysis of these ions in aqueous media. The formation of the receptor–anion complexes has been supported by UV–vis titration studies and confirmed through binding constant calculations. The anion binding process follows a first order rate equation and the calculated rate constants reveal a higher order of reactivity for AcO− ions. The 1H NMR titration and TDDFT studies provide full support of the binding mechanism. The Hg2+ and F− ion sensing property of receptor R1 has been utilized to arrive at “AND” and “INHIBIT” molecular logic gate applications.
Scientific Reports 6: Article number: 29309; published online: 07 July 2016; updated: 24 August 2... more Scientific Reports 6: Article number: 29309; published online: 07 July 2016; updated: 24 August 2016 The original version of this Article contained a typographical error in the spelling of the author Amitava Banerjee, which was incorrectly given as Amitava Banarjee. This has now been corrected in the PDF and HTML versions of the Article.
In this work, density functional theory within the framework of generalized gradient approximatio... more In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E, Poisson’s ratio v, shear modulus G, anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.
Low temperature calcination methods have been developed to obtain anatase TiO2nanocrystals using ... more Low temperature calcination methods have been developed to obtain anatase TiO2nanocrystals using three different synthesis routes. The DSC thermograms have been used to set the annealing temperature. Various size of TiO2nanocrystals ranging from 8 nm to 16.5 nm have been used to synthesize by setting up the annealing temperature and time. The X-ray diffraction (XRD) and Raman spectrum have been used to identify and confirm the anatase crystal structure having long range ordering. The photoluminescence (PL) spectra have been recorded as a function of particle size and excitation power, which is attributed to the defects inside the grain that can migrate into the grain surface region during annealing. In a typical TiO2nanocrystals (sample TN12), luminescence efficiency increases with the decrease in size due to e-/ h+recombination process.
ABSTRACT The size and shape dependence of mechanical property of metal dioxides MO2 (M = Ti, Sn a... more ABSTRACT The size and shape dependence of mechanical property of metal dioxides MO2 (M = Ti, Sn and Ce) nanowires and nanoparticles with different shapes have been studied using a simple theoretical approach. There is an increase of the ratio of the Young's modulus at nanoscale to the bulk as size decreases. A good agreement between the present calculated and available theoretical size dependent Young's modulus is found. The Young's modulus is also discussed for different shapes of nanoparticles of metal dioxides and found minimum for the icosahedron shape MO2 nanoparticles.
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