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  1. Article ; Online: Understanding the charge transfer mechanism in CsPbBr

    Ray, Smaranika / Sahoo, Mihir Ranjan / Mukherjee, Susmita / Perumal, Ajay / Nayak, Saroj K / Bhaumik, Saikat

    RSC advances

    2023  Volume 13, Issue 50, Page(s) 35551–35561

    Abstract: Recently, lead halide perovskite nanocrystal (NC)-based heterostructures have demonstrated significant promise in various research areas, including solar cells, ... ...

    Abstract Recently, lead halide perovskite nanocrystal (NC)-based heterostructures have demonstrated significant promise in various research areas, including solar cells, CO
    Language English
    Publishing date 2023-12-06
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d3ra06307k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study.

    Das, Shreeja / Nayak, Saroj K / Sahu, Kisor K

    RSC advances

    2020  Volume 10, Issue 22, Page(s) 12929–12940

    Abstract: Hydrogen interaction with metal atoms is of prime focus for many energy related applications like hydrogen storage, hydrogen evolution using catalysis, ...

    Abstract Hydrogen interaction with metal atoms is of prime focus for many energy related applications like hydrogen storage, hydrogen evolution using catalysis,
    Language English
    Publishing date 2020-03-31
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d0ra01835j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study

    Das, Shreeja / Nayak, Saroj K / Sahu, Kisor K

    RSC advances. 2020 Mar. 31, v. 10, no. 22

    2020  

    Abstract: Hydrogen interaction with metal atoms is of prime focus for many energy related applications like hydrogen storage, hydrogen evolution using catalysis, etc. Although hydrogen binding with many main group alkaline and transition metals is quite well ... ...

    Abstract Hydrogen interaction with metal atoms is of prime focus for many energy related applications like hydrogen storage, hydrogen evolution using catalysis, etc. Although hydrogen binding with many main group alkaline and transition metals is quite well understood, its binding properties with lanthanides are not well reported. In this article, by density functional theory studies, we show how a rare earth metal, cerium, binds with hydrogen when decorated over a heteropolar 2D material, hexagonal boron nitride. Each cerium adatom is found to bind eight hydrogen molecules which is a much higher number than has been reported for transition metal atoms. However, the highest binding energy occurs at four hydrogen molecules. This anomaly, therefore, is investigated in the present article using first-principles calculations. The number density of hydrogen molecules adsorbed over the cerium adatom is explained by investigating the electronic charge volume interactions owing to a unique geometrical arrangement of the guest hydrogen molecules. The importance of geometrical encapsulation in enhancing electronic interactions is explained.
    Keywords adsorption ; binding properties ; boron nitride ; catalytic activity ; cerium ; density functional theory ; encapsulation ; energy ; hydrogen ; hydrogen production
    Language English
    Dates of publication 2020-0331
    Size p. 12929-12940.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ISSN 2046-2069
    DOI 10.1039/d0ra01835j
    Database NAL-Catalogue (AGRICOLA)

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  4. Article: Gold Nanoparticles Augment N-Terminal Cleavage and Splicing Reactions in

    Nanda, Ananya / Nasker, Sourya Subhra / Kushwaha, Anoop K / Ojha, Deepak Kumar / Dearden, Albert K / Nayak, Saroj K / Nayak, Sasmita

    Frontiers in bioengineering and biotechnology

    2021  Volume 9, Page(s) 773303

    Abstract: Protein splicing is a self-catalyzed event where the intervening sequence intein cleaves off, joining the flanking exteins together to generate a functional protein. Attempts have been made to regulate the splicing rate through variations in temperature, ...

    Abstract Protein splicing is a self-catalyzed event where the intervening sequence intein cleaves off, joining the flanking exteins together to generate a functional protein. Attempts have been made to regulate the splicing rate through variations in temperature, pH, and metals. Although metal-regulated protein splicing has been more captivating to researchers, metals were shown to only inhibit splicing reactions that confine their application. This is the first study to show the effect of nanoparticles (NPs) on protein splicing. We found that gold nanoparticles (AuNPs) of various sizes can increase the splicing efficiency by more than 50% and the N-terminal cleavage efficiency by more than 45% in
    Language English
    Publishing date 2021-12-23
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2719493-0
    ISSN 2296-4185
    ISSN 2296-4185
    DOI 10.3389/fbioe.2021.773303
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Strain engineering the work function in monolayer metal dichalcogenides.

    Lanzillo, Nicholas A / Simbeck, Adam J / Nayak, Saroj K

    Journal of physics. Condensed matter : an Institute of Physics journal

    2015  Volume 27, Issue 17, Page(s) 175501

    Abstract: We use first-principles density functional theory to investigate the effect of both tensile and compressive strain on the work functions of various metal dichalcogenide monolayers. We find that for all six species considered, including MoS2, WS2, SnS2, ... ...

    Abstract We use first-principles density functional theory to investigate the effect of both tensile and compressive strain on the work functions of various metal dichalcogenide monolayers. We find that for all six species considered, including MoS2, WS2, SnS2, VS2, MoSe2 and MoTe2, that compressive strain of up to 10% decreases the work function continuously by as much as 1.0 eV. Large enough tensile strain is also found to decrease the work function, although in some cases we observe an increase in the work function for intermediate values of tensile strain. This work function modulation is attributed to a weakening of the chalcogenide-metal bonds and an increase in total energy of each system as a function of strain. Values of strain which bring the metal atoms closer together lead to an increase in electrostatic potential energy, which in turn results in an increase in the vacuum potential level. The net effect on the work function can be explained in terms of the balance between the increases in the vacuum potential levels and Fermi energy.
    Language English
    Publishing date 2015-05-08
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/0953-8984/27/17/175501
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Quasiparticle band gap engineering of graphene and graphone on hexagonal boron nitride substrate.

    Kharche, Neerav / Nayak, Saroj K

    Nano letters

    2011  Volume 11, Issue 12, Page(s) 5274–5278

    Abstract: Graphene holds great promise for post-silicon electronics; however, it faces two main challenges: opening up a band gap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides a potential ... ...

    Abstract Graphene holds great promise for post-silicon electronics; however, it faces two main challenges: opening up a band gap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides a potential system to overcome these challenges. Recent theoretical and experimental studies have provided conflicting results: while theoretical studies suggested a possibility of a finite band gap of graphene on hBN, recent experimental studies find no band gap. Using the first-principles density functional method and the many-body perturbation theory, we have studied graphene on hBN substrate. A Bernal stacked graphene on hBN has a band gap on the order of 0.1 eV, which disappears when graphene is misaligned with respect to hBN. The latter is the likely scenario in realistic devices. In contrast, if graphene supported on hBN is hydrogenated, the resulting system (graphone) exhibits band gaps larger than 2.5 eV. While the band gap opening in graphene/hBN is due to symmetry breaking and is vulnerable to slight perturbation such as misalignment, the graphone band gap is due to chemical functionalization and is robust in the presence of misalignment. The band gap of graphone reduces by about 1 eV when it is supported on hBN due to the polarization effects at the graphone/hBN interface. The band offsets at graphone/hBN interface indicate that hBN can be used not only as a substrate but also as a dielectric in the field effect devices employing graphone as a channel material. Our study could open up new way of band gap engineering in graphene based nanostructures.
    Language English
    Publishing date 2011-10-27
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ISSN 1530-6992
    ISSN (online) 1530-6992
    DOI 10.1021/nl202725w
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Substrate-induced band gap renormalization in semiconducting carbon nanotubes.

    Lanzillo, Nicholas A / Kharche, Neerav / Nayak, Saroj K

    Scientific reports

    2014  Volume 4, Page(s) 3609

    Abstract: The quasiparticle band gaps of semiconducting carbon nanotubes (CNTs) supported on a weakly-interacting hexagonal boron nitride (h-BN) substrate are computed using density functional theory and the GW Approximation. We find that the direct band gaps of ... ...

    Abstract The quasiparticle band gaps of semiconducting carbon nanotubes (CNTs) supported on a weakly-interacting hexagonal boron nitride (h-BN) substrate are computed using density functional theory and the GW Approximation. We find that the direct band gaps of the (7,0), (8,0) and (10,0) carbon nanotubes are renormalized to smaller values in the presence of the dielectric h-BN substrate. The decrease in the band gap is the result of a polarization-induced screening effect, which alters the correlation energy of the frontier CNT orbitals and stabilizes valence band maximum and conduction band minimum. The value of the band gap renormalization is on the order of 0.25 to 0.5 eV in each case. Accounting for polarization-induced band gap changes is crucial in comparing computed values with experiment, since nanotubes are almost always grown on substrates.
    Language English
    Publishing date 2014-01-09
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/srep03609
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Enhanced Nonenzymatic Glucose-Sensing Properties of Electrodeposited NiCo

    Naik, Kusha Kumar / Gangan, Abhijeet / Chakraborty, Brahmananda / Nayak, Saroj K / Rout, Chandra Sekhar

    ACS applied materials & interfaces

    2017  Volume 9, Issue 28, Page(s) 23894–23903

    Abstract: Here, we report the facile synthesis of ... ...

    Abstract Here, we report the facile synthesis of NiCo
    Language English
    Publishing date 2017-07-19
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.7b02217
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Synthesis of a 3D free standing crystalline NiSe

    Dinara, Syed Mukulika / Samantara, Aneeya K / Das, Jiban K / Behera, J N / Nayak, Saroj K / Late, Dattatray J / Rout, Chandra Sekhar

    Dalton transactions (Cambridge, England : 2003)

    2019  Volume 48, Issue 45, Page(s) 16873–16881

    Abstract: The electrochemical performance for energy storage of three-dimensional (3D) self-supported heterogeneous NiSex cubic-orthorhombic nanocrystals grown by a facile one-step chemical vapour deposition (CVD) approach on Ni foam substrates has been explored. ... ...

    Abstract The electrochemical performance for energy storage of three-dimensional (3D) self-supported heterogeneous NiSex cubic-orthorhombic nanocrystals grown by a facile one-step chemical vapour deposition (CVD) approach on Ni foam substrates has been explored. NiSex shows a high specific capacitance of 1333 F g-1 with ultra-high energy (105 W h kg-1) and power (54 kW kg-1) densities. Furthermore, by integrating the as-grown NiSex as the anode and reduced graphene oxide as the cathode, a hybrid supercapacitor (HSC) prototype with a coin cell configuration has been fabricated. The device shows better capacitance (40 F g-1) with high energy (22 W h kg-1) and power (5.8 kW kg-1) densities and robust cycling durability (∼88% capacitance retention after 10 000 repeated cycles). For practical reliability of the as-fabricated HSC, a red LED has been illuminated by connecting it with two charged coin cells. These outstanding performances of the HSC prove to be promising for applications in high energy storage systems.
    Language English
    Publishing date 2019-11-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/c9dt03150b
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Sculpting Artificial Edges in Monolayer MoS

    Rani, Renu / Yoshimura, Anthony / Das, Shreeja / Sahoo, Mihir Ranjan / Kundu, Anirban / Sahu, Kisor K / Meunier, Vincent / Nayak, Saroj K / Koratkar, Nikhil / Hazra, Kiran Shankar

    ACS nano

    2020  Volume 14, Issue 5, Page(s) 6258–6268

    Abstract: Hotspot engineering has the potential to transform the field of surface-enhanced Raman spectroscopy (SERS) by enabling ultrasensitive and reproducible detection of analytes. However, the ability to controllably generate SERS hotspots, with desired ... ...

    Abstract Hotspot engineering has the potential to transform the field of surface-enhanced Raman spectroscopy (SERS) by enabling ultrasensitive and reproducible detection of analytes. However, the ability to controllably generate SERS hotspots, with desired location and geometry, over large-area substrates, has remained elusive. In this study, we sculpt artificial edges in monolayer molybdenum disulfide (MoS
    Language English
    Publishing date 2020-04-29
    Publishing country United States
    Document type Journal Article
    ISSN 1936-086X
    ISSN (online) 1936-086X
    DOI 10.1021/acsnano.0c02418
    Database MEDical Literature Analysis and Retrieval System OnLINE

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