Arup Chakraborty

Arup Chakraborty
Bar Ilan University | BIU · Department of Chemistry

Ph.D.

About

25
Publications
10,926
Reads
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426
Citations
Additional affiliations
February 2010 - January 2017
Indian Association for the Cultivation of Science
Position
  • Researcher

Publications

Publications (25)
Article
This work is part of ongoing and systematic investigations by our groups on the synthesis, electrochemical behavior, structural investigations, and computational modeling of the Ni-rich materials Li[NixCoyMnz]O2 (x+y+z=1; x≥0.8) for advanced lithium-ion batteries. This study focuses on the LiNi0.85Co0.10Mn0.05O2 (NCM85) material and its improvement...
Article
Full-text available
In this work, we continued our systematic investigations on synthesis, structural studies, and electrochemical behavior of Ni-rich materials Li[NixCoyMnz]O2 (x + y + z = 1; x ≥ 0.8) for advanced lithium-ion batteries (LIBs). We focused, herein, on LiNi0.85Co0.10Mn0.05O2 (NCM85) and demonstrated that doping this material with high-charge cation Mo6+...
Article
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled dots, the frontier occupied and unoccupied molecular orbitals are spatially located in two different parts of...
Article
Aqueous sodium‐ion batteries are expected to be low‐cost, safe, and environmentally friendly systems for large scale energy storage due to the abundance and low cost of sodium. However, only a few candidates have been reported for cathodes and there is a need to develop new practical host materials with improved electrochemical performance. Here, t...
Article
Full-text available
Lithium transition metal olivine phosphates are well known Li-ion battery cathode materials, but these materials can also be used as electrocatalyst. Recent experimental studies showed that olivine phosphates with mixed alkali metals (Li and Na) and mixed transition metals (Ni and Fe) provide better electrocatalytic activity compared to single alka...
Article
Lithium‐ion based rechargeable batteries are considered among the most promising battery technologies because of the high energy‐ and power‐densities of these electrochemical devices. Computational studies on lithium ion batteries (LIBs) facilitate rationalization and prediction of many important experimentally observed properties, including atomic...
Article
Full-text available
At present the most successful rechargeable battery is the Li-ion battery, due to the small size, high energy density and low reduction potential of Li. Computational materials science has become an increasingly important tool to study these batteries, and in particular cathode properties. In silico studies of cathode materials have proven to be a...
Article
We have studied a Fe-based di-nuclear molecular complex having the chemical formula [{Fe(bpp)(NCS)2}2(4, 4'-bipy)]·2MeOH (where bpp=2, 6-bis(pyrazole-3-yl) pyridine and 4, 4'-bipy= 4, 4'- bipyridine, 1) using density functional theory and model Hamiltonian approach. Our study provides insight to the pressure driven spin-crossover (SCO) phenomena ob...
Preprint
Full-text available
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory (DFT). Our investigations show that in these novel coupled dots, the frontier occupied and unoccupied molecular orbitals are spatially located in two different parts of the coupled dot, thereby indicating the possibili...
Preprint
Full-text available
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory (DFT). Our investigations show that in these novel coupled dots, the frontier occupied and unoccupied molecular orbitals are spatially located in two different parts of the coupled dot, thereby indicating the possibili...
Article
The work reported herein is an important continuation of our recent experimental and computational studies on Li[NixCoyMnz]O2 (x+y+z=1) cathode materials for Li ion batteries, containing minor amounts of multivalent cationic dopants like Al3+, Zr4+, W6+, Mo6+. Based on DFT calculations for LiNi0.8Co0.1Mn0.1O2, it was concluded that Mo6+ cations pre...
Article
Full-text available
Layered lithium intercalating transition metal oxides are promising cathode materials for Li-ion batteries. Here, we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to study structural, magnetic, and electrochemical properties of prototype cathode materials LiNiO2, LiCoO2, and LiMnO2...
Article
Full-text available
Doping Ni-rich LiNi0.5Co0.2Mn0.3O2 (NCM523) cathode material by small amount of Mo6+ ions, around 1 mol.%, affects pronouncedly its structure, surface properties, electronic and electrochemical behavior. Cathodes comprising Mo6+ doped NCM523 exhibited in Li cells higher specific capacities, higher rate capabilities, lower capacity fading and lower...
Preprint
Full-text available
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to study structural, magnetic and electrochemical properties of prototype cathode materials LiNiO2, LiCoO2, and LiMn...
Article
We present a comparative study of magnetism and optical properties for 3d transition metal (TM) (Mn)-doped and 4f rare-earth metals (Gd and Nd)-doped ultrathin ZnO nanowires using ab-initio density functional calculation. Our calculations indicate Nd-doped ZnO nanowires with oxygen vacancies are more favorable for ferromagnetism. Calculations inclu...
Article
In this article we demonstrate type-II band alignment at the wurtzite/zinc-blende hetero-interface in InAs polytype nanowires using resonance Raman measurements. Nanowires were grown with an optimum ratio of the above mentioned phases, so that in the electronic band alignment of such NWs the effect of the difference in the crystal structure dominat...
Article
Monocomponent quantum dots (QDs) possess limited electron-hole delocalization capacity upon photoexcitation that suppresses the efficiency of photoenergy harvesting devices. Type II heterostructures offer band offsets at conduction and valence bands depending upon the band gaps of the constituent QDs which largely depend on their sizes. Hence, by k...
Article
Full-text available
We study band alignment in wurtzite-zincblende polytype InAs heterostructured nanowires using temperature dependent resonance Raman measurements. Nanowires having two different wurtzite fractions are investigated. Using visible excitation wavelengths in resonance Raman measurements, we probe the electronic band alignment of these semiconductor nano...
Article
Oriented attachment of nanocrystals has been recently studied as one of the important tools to organize the nanocrystals in a regular array to design new nanostructures. This is mostly a thermodynamically driven process where the nanocrystals align in a certain crystallographic direction and merge, minimizing the interfacial energy of the system du...
Article
We have investigated finite temperature and solvent effects on the structure, and optical absorption properties of the Si 10 cluster, as a model for functionalized clusters used in biomedical applications. Among the many isomers possible for Si 10 clusters we have studied tetracapped trigonal prism (TCTP) with C 3v symmetry, which previously has be...

Questions

Question (1)
Question
I wish to calculate charge density using different functional and want to compare those with the more accurate functional/method (beyond DFT method such as HSE, GW, RPA etc.) for a benchmark study. Can anyone help me to choose the best functional/method (within VASP) that can give the more accurate result for the charge density?
Thanks in advance.
With regards,
Arup Chakraborty