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Browsing Swapan Kumar Pati by Author "Banerjee, Swastika"

Now showing items 1-8 of 8

Anodic performance of black phosphorus in magnesium-ion batteries: the significance of Mg-P bond-synergy

Banerjee, Swastika; Pati, Swapan Kumar (Royal Society of Chemistry, 2016)

By means of first-principles analysis, we have shown that black phosphorus shows promise as a low potential and high capacity anode in Mg-ion batteries. The fact that deserves themost attention is synergistic interaction ...
Charge-transport anisotropy in black phosphorus: critical dependence on the number of layers

Banerjee, Swastika; Pati, Swapan Kumar (Royal Society of Chemistry, 2016)

Phosphorene is a promising candidate for modern electronics because of the anisotropy associated with high electron-hole mobility. Additionally, superior mechanical flexibility allows the strain-engineering of various ...
Criticality of surface topology for charge-carrier transport characteristics in two-dimensional borocarbonitrides: design principles for an efficient electronic material

Banerjee, Swastika; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

We have studied the effect of the spatial distribution of B, N and C domains in 2-dimensional borocarbonitrides and its influence on carrier mobility, based on density functional theory coupled with the Boltzmann transport ...
First-principles design of a borocarbonitride-based anode for superior performance in sodium-ion batteries and capacitors

Banerjee, Swastika; Neihsial, Siamkhanthang; Pati, Swapan Kumar (Royal Society of Chemistry, 2016)

Three fundamental challenges for the development of technologically relevant sodium-ion batteries (SIB) and sodium-ion capacitors (SIC) are the lower cell voltage, decreased ionic-diffusivity and larger volume of sodium-ions ...
Formation Mechanism and Possible Stereocontrol of Bisphenol A Derivatives: A Computational Study

Banerjee, Swastika; Periyasamy, Ganga; Pati, Swapan Kumar (American Chemical Society, 2014)

Density functional theoretical study elucidates two different pathways for metabolic activation of 2,2'-bis(4-hydroxyphenyl) propane (Bisphenol A; BPA) and consequential formation of 4-methyl-2,4-bis(p-hydroxyphenl)pent-2-ene ...
Origin of the Order-Disorder Transition and the Associated Anomalous Change of Thermopower in AgBiS2 Nanocrystals: A Combined Experimental and Theoretical Study

Guin, Satya N.; Banerjee, Swastika; Sanyal, Dirtha; Pati, Swapan Kumar; Biswas, Kanishka (American Chemical Society, 2016)

Bulk AgBiS2 crystallizes in a trigonal crystal structure (space group, P (3) over bar m1) at room temperature, which transforms to a cation disordered rock salt structure (space group, Fm (3) over barm) at similar to 473 ...
Possible application of 2D-boron sheets as anode material in lithium ion battery: A DFT and AIMD study

Banerjee, Swastika; Periyasamy, Ganga; Pati, Swapan Kumar (Royal Society of Chemistry, 2014)

Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the possibility of 2D boron sheets (BSs) as an anode material in Lithium ion batteries (LIBs). Among ...
Surface-Mediated Extraction and Photoresponse Modulation of Bisphenol A Derivatives: A Computational Study

Banerjee, Swastika; Pati, Swapan Kumar (American Chemical Society, 2015)

2,2'-bis(4-hydroxyphenyl) propane (BPA) and its metabolites 4-methyl-2,4-bis(p-hydroxyphenyl)pent-2-ene (M-1) and 4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene (M-2) are common in drinking water and hard plastics and thus ...

Now showing items 1-8 of 8

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