Utpal Sarkar

Utpal Sarkar
Assam University · Department of Physics

About

161
Publications
42,340
Reads
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6,388
Citations
Additional affiliations
April 2006 - July 2007
McMaster University
Position
  • PostDoc Position
December 2009 - present
Assam University
Position
  • Professor (Assistant)
August 1999 - present
Indian Institute of Technology Kharagpur
Position
  • JRF SRF

Publications

Publications (161)
Article
Full-text available
The development of efficient nonlinear optical materials is a leading-edge area of research, driven by the necessity of materials beneficial in optoelectronics and electronic applications. To address this, we explore the potential of superhalogen adsorbed oxisulflower as efficient non-linear optical (NLO) materials using computational design strate...
Article
Full-text available
Here, we studied the adsorption of hydrogen sulfide (H₂S) on H-decorated T-graphene and its potential application as a gas sensor using density functional theory (DFT) calculations. To explore the mechanism behind the superior gas detection ability of H-decorated T-graphene, we examined the adsorption and diffusion of H₂S on this two-dimensional (2...
Article
Using density functional theory, we have investigated the usage of twin graphene as an anode material for potassium‐ion batteries (KIBs). Twin graphene demonstrates excellent structural and cycling stability, with minimal changes in lattice parameters and negative cohesive energy during K charge/discharge cycles. Notably, the host material (twin gr...
Article
Pentagraphyne (PG-yne), a recently predicted two-dimensional (2D) carbon allotrope with appealing properties, has opened up possibilities for a wide range of applications. In this study, we investigate the structural, electronic, optical, and electrical transport properties of a novel one-dimensional (1D) system called pentagraphyne nanotubes (PG-y...
Article
Full-text available
The determination of bandgap is the heart of electronic structure of any material and is a crucial factor for thermoelectric performance of it. Due to large amount to data (features) that are related to bandgap are now a days available, it is possible to make use of machine learning (ML) approach to predict the bandgap of the material. The study co...
Article
Density functional theory has been employed to study Indolo[3,2,1-jk]carbazole donor-based dyes, incorporating one and two units of 2,4-Dimethoxybenzene auxiliary donors. Electrostatic potential analysis highlights the dye with one auxiliary donor...
Article
Full-text available
In this study, thirteen donors with the same spacer and acceptor have been tested to model dyes for dye-sensitized solar cell. Amongst the thirteen donors, 7,7,13,13-tetramethyl-8,9,12,13-tetrahydro-2H,5H,7H,11Hpyrano[2′,3′:4,5]pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-2,5-dione is found to possess the highest oscillator strength amongst the other dye...
Article
Full-text available
Using the density functional theory method, hydrogen storage capacity for Yttrium doped fullerene has been studied. Bonding of Y atom with that of C30 is due to the charge transfer taking place from the d-orbital of the Y atom to the 2p-orbital of the C atom of C30. It has been predicted that a single Y atom can adsorb 7 hydrogen molecules, whose b...
Preprint
Full-text available
Using the density functional theory method, hydrogen storage capacity for Yttrium doped fullerene has been studied. Bonding of Y atom with that of C 30 is due to the charge transfer taking place from the d -orbital of the Y atom to the 2 p -orbital of the C atom of C 30 . It has been predicted that a single Y atom can adsorb 7 hydrogen molecules, w...
Preprint
Full-text available
In this study, thirteen donors with the same spacer and acceptor have been tested to model dyes for dye sensitized solar cell (DSSC). Amongst the thirteen donors, 7,7,13,13-tetramethyl-8,9,12,13-tetrahydro-2H,5H,7H,11Hpyrano[2′,3′:4,5]pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-2,5-dione is found to possess the highest oscillator strength amongst the ot...
Chapter
Aromaticity of various systems consisting of metals has been reviewed here briefly. Here, we have discussed about different approaches of aromaticity which through light on the aromatic characteristics of a system. This work begins with a short presentation on density functional theory and conceptual density functional theory followed by chemical r...
Article
Full-text available
In this work, a donor–acceptor substituted aromatic system ((E)-N-((E)-3-(4 (dimethylamino)phenyl) allylidene)-4-(trifluoromethyl) benzenamine (DPATB) has been synthesized and its detailed photophysics of intramolecular charge transfer process have been explored on the basis of steady state absorption, fluorescence and time resolved spectroscopy in...
Article
Three push‐pull dyes with triphenylamine as donor, thiophene as spacer and fullerene‐based acceptors have been designed using density functional theory (DFT) for dye‐sensitized solar cells (DSSCs). Here we have done a systematic case study by varying the acceptor of dye. PCBM type of acceptors are chosen. However, the main focus lies on the fact th...
Article
Full-text available
In this work, a magnesium ion rechargeable battery with twin‐graphene based anode material has been proposed and studied for its feasibility as a suitable option to replace the commercially available lithium‐ion rechargeable batteries. The adsorption of magnesium ion is tested at different sites on the substrate and adsorption at the trigonal sites...
Article
Here we have investigated the thermoelectric property of a two-dimensional pentagraphene sheet. Both the electronic and phononic contribution is considered to study the thermal transport property. Pentagraphene possesses higher Seebeck coefficient compared to conventional thermoelectric materials confirming its potentiality as a thermoelectric devi...
Article
Volatile organic sulfur compounds (VOSCs) serve not only as biomarkers for dental diseases such as halitosis but also as a tracer for monitoring air quality. Room-temperature selective detection and superior sensitivity against VOSCs at a sub-ppm level has remained a challenging task. Here, we propose a heterostructure-based design using a MoSe2/Sn...
Article
2022): A new N 2 O 2-donor compartmental Schiff base ligand and its cadmium(II) complex: synthesis, mesogenic and photoluminescent properties, Inorganic and Nano-Metal Chemistry, A new mesomorphic compartmental [N 2 O 2 ] donor Schiff base ligand [H 2 L] has been synthesized and one corresponding polymeric cadmium(II) complex of the type [Cd-L] n f...
Article
Herein, we report ammonia sensing in a natural highly humid environment using MoSe2/multi-walled carbon nanotube (MWCNT) composite as sensing platform. The composite synthesis involved two steps, in the first step, MWCNTs were treated in an acidic medium to obtain -COOH group functionalized MWCNTs. In the second step, functionalized MWCNTs were pro...
Chapter
This chapter deals with the change in reactivity of a system when it takes part in a process. Chemical reactivity parameters such as chemical potential, chemical hardness, and polarizability associated with the interaction between any species (specifically an atom and a molecule) and an external electric or magnetic field as well as their collision...
Article
The present work reports detailed photophysics of excited state intramolecular charge transfer process in donor-acceptor system, namely, 7-((E)-((E)-3-(4 (dimethylamino)phenyl)allylidene) amino)-4-(trifluoromethyl)-2H-chromen-2-one (DPAATC) by steady state absorption, fluorescence and time resolved spectroscopy in combination with density functiona...
Article
Full-text available
First principles calculations have been used to verify the ability for sensing nitrobenzene by the host systems, pristine C24 and transition metal (TM) doped C24, viz., C24+TM (TM = Sc, Cr and Mn). All the TM doped host systems are energetically stable which is confirmed from their negative values of binding energy. To get a clear view of the parti...
Article
Using density functional theory (DFT) approach, we have investigated the effect of strain on the electronic properties of two-dimensional (2D) boron phosphide (BP) sheet. With the increase in uniaxial and biaxial tensile strain band gap increases while band gap decreases and becomes metallic with the increase in uniaxial and biaxial compressive str...
Article
Full-text available
In this paper, we have investigated the thermoelectric properties of BN-doped graphynes and compared them with respect to their pristine counterpart using first-principles calculations. The effect of temperature on the thermoelectric properties has also been explored. Pristine γ-graphyne is an intrinsic band gap semiconductor and the band gap signi...
Article
A 'twin-graphene' bilayer-based nanoscale capacitor and nanoscale dielectric capacitor are designed using a density functional theory approach including van der Waals dispersion correction. A strong effect on electronic properties is observed for different stacking modes. The AB stacking mode is the most stable one among the considered stacking mod...
Article
Within the context of quantum fluid density functional theory diverse processes simulating a chemical reaction like interaction of an atom or a molecule with an externally applied electric or magnetic field or its collision with a proton have been analyzed in a dynamical situation. The changes produced in the chemical reactivity parameters namely c...
Article
This article demonstrates the use of p-MoS2/n-WO3 heterojunctions based ultra sensitive and selective chemiresistive ammonia sensor that operates at 200� C. Surprisingly, the composite based sensor exhibited significant enhancement in ammonia sensing as compared to MoS2 (p-type) andWO3 (n-type) counterpart. The device also displayed excellent respo...
Article
The chemical reactivity of a molecule as a whole or of an atom in a molecule varies during a chemical reaction. A variation of global and local reactivity descriptors in the course of a physicochemical process was studied within a quantum fluid density functional theory framework. Effects of a physical confinement and the electronic excitation ther...
Article
The structural and electronic properties of bilayer α2-graphyne under electric field are investigated using density functional theory. The results showed that monolayer and bilayer α2-graphyne are zero-gap semiconductors. The external electric field has a considerable effect on the energy band gap of bilayer α2-graphyne. The energy band gap of bila...
Article
Using density functional theory the electronic and optical properties of newly proposed two-dimensional (2D) materials namely ‘BX (X=N, P) doped twin-graphene’ have been explored. Formation of all these structures is energetically favourable as they have lower formation energy compared to experimentally synthesized graphdiyne, which suggests their...
Article
Adsorption of NOx and COx (x = 1, 2) molecules on T4,4,4-graphyne sheet is studied using density functional theory. The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures and density of states are calculated. Our results show that CO, CO2, NO and NO2 molecules are weakly physi...
Conference Paper
Full-text available
Applying the concepts of density functional theory, we have predicted a new two dimensional material namely penta-BeS2 monolayer with a pentagonal structure similar to that of pentagraphene. The cohesive energy calculation suggests that this new 2D material is energetically stable. Furthermore, the dynamic stability of the monolayer is predicted by...
Conference Paper
Full-text available
Density functional theory methodology has been used to study the adsorption of hydrogen molecule on transition metal doped fullerenes, namely, C 19 Fe and C 19 Co. The calculated hydrogen adsorption energy of the host fullerenes, C 19 Fe and C 19 Co comes well within the required range of average hydrogen adsorption energy. In addition to this, cha...
Article
Within the formalism of density functional theory and using the concept of effective mass approximation, the electron-acoustic phonon scattering principle along with the deformation potential theory of Bardeen and Shockley, we have investigated the intrinsic charge carrier mobility of penta-graphene. The electron mobility of penta-graphene is signi...
Article
Herein, we have proposed a novel two-dimensional (2D) carbon allotrope, namely pentagraphyne (PG-yne), which is energetically favourable than other graphyne members, including experimentally synthesized graphyne and graphdiyne monolayer. State-of-the-art theoretical calculations confirm that the new carbon allotrope is not only dynamically, thermal...
Article
Full-text available
A detailed density functional theory investigation of He2-encapsulated fullerene C36 and C40 has been presented here. When confinement takes place, He-He bond length shortens and a non-covalent type of interaction exists between two He atoms. Energy decomposition analysis shows that though an attractive interaction exists in free He2, when it is co...
Article
Full-text available
We present a systematic study on structural, electronic, optical properties of C30 fullerene and its six doped counterparts, C10X10Y10 (where, X=B, Al and Y=N, P, As) based on density functional theory calculation. All the fullerenes are energetically stable with cohesive energy per atom ranging from −5 to −8 eV. Chemical reactivity parameters are...
Article
Using density functional theory calculations, we have analyzed nonlinear optical properties of a series of T-graphene quantum dots differing in their shape and size. Electronic polarizability, first-order and second-order hyperpolarizability of these systems are investigated and shed light on their stability and electronic properties. Negative cohe...
Article
Here, we present a density functional theory (DFT) study of hydrogen bonding and π-π stacking interactions between epinephrine and different aromatic nitro-compounds in gas phase as well as in methanol solvent. Detail investigations of hydrogen bonding and π-π interactions are performed and confirmed on the basis of theoretical IR spectra, natural...
Article
We report a detailed experimental and theoretical investigations on interaction between bioactive benzthiazoline-2-thione (BTT) molecule and metal oxide surfaces suspended in aqueous solution. The metal oxides in their nanostructured form were synthesized through sol-gel synthesis. The interactions of BTT with α-Fe2O3 and NiO oxides surfaces were p...
Article
Full-text available
The first-principle calculation with many-body effects explore the electronic and optical properties of newly designed ‘graphyne with BP at hexagonal ring’ (labeled as BP-yne). Our calculations show that BP-yne surface is a direct band gap semiconductor having band gap greater than pristine graphyne and this band gap value is sufficient to overcome...
Conference Paper
Full-text available
The change in electronic and nonlinear optical properties of pristine graphyne due to the substitution of hydrogen atom by donor-acceptor groups (by varying the position and concentration of donor-acceptor group) have been investigated with the help of density functional theory approach employing the cam-b3lyp/6-311+g(d,p) level of theory. This con...
Conference Paper
Full-text available
Density functional theory methodology has been used to study the effect of noble gas atoms (Ng=He, Ne, Ar) on B12N12 fullerene cage by their encapsulation in it. The distortion energy, boundary-crossing barrier and UV-visible absorption spectra of [email protected]12N12, [email protected]12N12 and [email protected]12N12 have been investigated. We h...
Article
Full-text available
We present a detailed density functional theory study on the structural properties, chemical reactivity parameters and bonding analysis of cadmium chalcogenide fullerenes (Cd 12 X 12 , X = S, Se, Te) and compared them to their pristine counterpart, C 24. The energetic stability via cohesive energy per atom indicates that the fullerenes are stable....
Article
We report, the design, synthesis and mesomorphic behaviour of new hockey stick mesogens containing photochromic azo group and a reactive double bond. The structure of the compounds resemble the hockey stick due to unequal distribution of the phenyl rings in the two arms of the molecule and possess a reactive 4-n-undecenyloxy chain attached at short...
Article
Full-text available
Density functional theory (DFT) combined with nonequilibrium Green’s function (NEGF) formalism are used to investigate the effects of substitutional doping by nitrogen and sulfur on transport properties of AGNR-pentalene-AGNR nanojunction. A considerable spin filtering capability in a wide bias range is observed for all systems, which may have pote...
Article
Full-text available
The way the bonding and reactivity of armchair carbon nanotubes depends on the curvature of the nanotube has been investigated using density functional theory. To understand the nature of the interaction between atoms in the nanotube, the Wiberg bond index, natural bond order analysis, and topological electron density analysis have been performed....
Article
The present paper aims to provide in-depth analysis of Raman and IR spectra as well as the assigned vibrational modes of pristine and BN substituted graphynes, considering different dopant sites and concentrations. We have explored the implication of vibrational modes related with the Raman and IR line of pristine graphyne and BN-doped graphynes. T...
Article
Full-text available
Utilizing first-principles calculations, we studied the electronic and optical properties of C24, C12X6Y6, and X12Y12 fullerenes (X = B, Al; Y = N, P). These fullerenes are energetically stable, as demonstrated by their negative cohesive energies. The energy gap of C24 may be tuned by doping, and the B12N12 fullerene was found to have the largest e...
Chapter
Full-text available
The electronic and optical properties of newly designed graphyne like AlN sheet have been explored and the difference in properties with graphyne like BN sheet has been quantified using density functio n-al theory (DFT) method. Our calculations show that both BN and AlN sheet are wide band gap semiconductor thus predict their possible application i...
Conference Paper
Full-text available
Density functional theory methodology have been used to study the optical properties of fullerene C28 with the application of average electric field. The static dielectric constant of C28 is recorded a low value of 1.4. It is observed that the fullerene shows a wide range of absorption in the UV region of the electromagnetic spectrum. The presence...
Conference Paper
Full-text available
In this work based on density functional theory approach with generalized gradient approximation we have investigated the effect doping and co-doping of transition metal atoms in CdS monolayer sheet. On the basis cohesive energy, we have determined the stability of all the transition metal doped systems. CdS monolayer is of nonmagnetic character bu...
Article
Under the formalism of density functional theory, here we present a detailed study on the electronic, nonlinear and thermodynamic properties of (CdS)n (n = 1–8) cluster. All the structures are found to be energetically stable. The nonlinear optical properties including the polarizability, first and second order hyperpolarizability have been calcula...
Article
In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV–visible absorption spectra reflects a red shift in the absorpti...
Article
Full-text available
Herein we have investigated the interaction between hydrazoic acid (HN3) and a pristine graphyne system based on density functional theory (DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pris...
Article
Benzthiazoline-2-thione (BTT) and its derivatives are industrially and biologically important heterocyclic organic compounds. Here, we present both experimental and theoretical investigations. The IR and UV spectroscopic measurements unambiguously show the keto-enol tautomerization. Here, for the first time we report spectral changes of BTT in diff...
Article
Full-text available
The stabilities and reactivities of two transition metal ((Formula presented.), Zn)-doped structures of C(Formula presented.) fullerene have been investigated by density functional theory approach. We have observed a noticeable structural change in pristine C(Formula presented.) due to the substitution of one of its carbon atom by Cu or Zn atom. Fr...
Article
New unsymmetrical achiral bent core molecules containing 1,3,4-oxadiazole motif have been synthesized. These new bent core molecules resemble hockey-stick shapes due to presence of two arms having different number of the phenyl rings and 4-n-alkyloxy chains. Of these, one arm of the molecule possesses two phenyl rings and 4-n-alkyloxy chain of diff...
Article
New hockey-stick-shaped 2,5-diphenyl-1,3,4-thiadiazole-containing mesogens have been designed and synthesised. These molecules possess 4-n-alkoxy chain at the elongated arm whereas and 4-n-butyloxy chain at the shorter arm of the molecule. The compounds are fluorescent and emission located in the violet to blue region with a large stoke shift obser...