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  1. AU="Kshirsagar, Anjali"
  2. AU=Wang Wen
  3. AU="Le, Cuong Phan Minh"
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  1. Artikel ; Online: Tunnel barrier to spin filter: Electronic-transport characteristics of transition metal atom encapsulated in a small Cadmium Telluride cage.

    Chavan, Kashinath T / Chandra, Sharat / Kshirsagar, Anjali

    Nanoscale

    2023  Band 15, Heft 3, Seite(n) 1327–1337

    Abstract: First-principles theory-based comparative electronic-transport studies were performed for an atomic chain of Au, a bare ... ...

    Abstract First-principles theory-based comparative electronic-transport studies were performed for an atomic chain of Au, a bare Cd
    Sprache Englisch
    Erscheinungsdatum 2023-01-19
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/d2nr06134a
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  2. Buch ; Online: Effect of Exchange Interaction and Spin-Orbit Coupling on Spin Splitting in CdSnX (X = S, Se and Te) nanoribbons

    Chattopadhyay, Sutapa / Kashid, Vikas / Durganandini, P. / Kshirsagar, Anjali

    2023  

    Abstract: We have studied the topological properties of free standing Sn doped cadmium chalcogenide (CdSnX, X = S, Se and Te) nanoribbons of varying widths and three types of edges viz., distorted armchair, normal armchair and normal zigzag edges. The unsatisfied ... ...

    Abstract We have studied the topological properties of free standing Sn doped cadmium chalcogenide (CdSnX, X = S, Se and Te) nanoribbons of varying widths and three types of edges viz., distorted armchair, normal armchair and normal zigzag edges. The unsatisfied bonds of X and Sn atoms at the edges cause non-zero values of the magnetic moment. This introduces an exchange field leading to inverted band structure. The electronic band structures of distorted armchair edge nanoribbons also exhibit different types of spin splitting property for different X atoms due to the different local orbital angular momentum at specific X atomic site with the inclusion of spin orbit coupling (SOC). The gap opening at the band crossings near the Fermi level after inclusion of SOC are mainly due to SOC of Sn atom and are responsible for the electron and hole pockets making the system topologically exotic. All the distorted edge nanoribbons show metallic behaviour with non-zero magnetic moments. Amongst CdX (X = S, Se and Te) nanoribbons, systems containing S atoms exhibit Weyl-like semi-metallic behavior and not much change with width, that of Se atoms exhibit Zeeman-type spin splitting and significant change with varying width, whereas systems containing Te atoms show signature of Rashba spin splitting along with Zeeman-type spin splitting and moderate change with varying width. The armchair edge nanoribbons show wide gap semiconducting behaviour. Zeeman-type spin splitting is seen in the valence band region for systems containing S atoms and Rashba spin splitting is visible in the conduction band region for systems containing Se and Te atoms. For zigzag edge nanoribbons, no such signature of spin splitting is observed although all the nanoribbons acquire very high magnetic moments.

    Comment: Additional information Supplemetary.pdf
    Schlagwörter Condensed Matter - Materials Science
    Thema/Rubrik (Code) 530
    Erscheinungsdatum 2023-12-29
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  3. Artikel ; Online: Controlled synthesis of monodispersed ZnSe microspheres for enhanced photo-catalytic application and its corroboration using density functional theory.

    Chopade, Prachi / Kashid, Vikas / Jawale, Niteen / Rane, Sunit / Jagtap, Shweta / Kshirsagar, Anjali / Gosavi, Suresh

    Physical chemistry chemical physics : PCCP

    2023  Band 25, Heft 15, Seite(n) 10567–10582

    Abstract: The present work reports enhanced photocatalytic performance of highly crystalline, monodisperse ZnSe microspheres, synthesized by the size-selective, ETDA-assisted hydrothermal method. Systematic studies on time-dependent reaction kinetics and growth ... ...

    Abstract The present work reports enhanced photocatalytic performance of highly crystalline, monodisperse ZnSe microspheres, synthesized by the size-selective, ETDA-assisted hydrothermal method. Systematic studies on time-dependent reaction kinetics and growth parameters indicate dependency of morphology and crystal structure on the volume % of EDTA and dependency of size on the volume % of hydrazine hydrate for ZnSe microspheres. X-ray diffraction studies confirm highly crystalline cubic zinc blende crystal structure with crystallite size in the range of 10-15 nm. Diffuse reflectance spectra show blue shift having a broad absorption peak between 415 and 425 nm, with a band gap of ∼2.6 eV from the K-M plot. Photoluminescence spectra show higher ratio of near band edge emission to deep level emission, confirming the decrease in defect related emission and depicting the higher crystallinity of ZnSe. Raman spectroscopy also confirms the crystalline and pure nature of ZnSe microspheres, from the observation of a high intensity dominant peak at 248 cm
    Sprache Englisch
    Erscheinungsdatum 2023-04-12
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp01016c
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  4. Artikel ; Online: Theoretical prediction of stable cluster-assembled CdSe bilayer and its functionalization with Co and Cr adatoms.

    Saraf, Deepashri / Kshirsagar, Anjali

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

    2019  Band 32, Heft 1, Seite(n) 15501

    Abstract: In this article, we present our results on bilayers assembled upon strategic placement of ... ...

    Abstract In this article, we present our results on bilayers assembled upon strategic placement of Cd
    Sprache Englisch
    Erscheinungsdatum 2019-09-10
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/ab4327
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  5. Buch ; Online: Tunnel Barrier to Spin Filter

    Chavan, Kashinath T / Chandra, Sharat / Kshirsagar, Anjali

    Electronic Transport Characteristics of Transition Metal Atom Encapsulated in Smallest Cadmium Telluride Cage

    2022  

    Abstract: We report first principles theory-based comparative electronic transport studies performed for an atomic chain of Au, bare Cd9Te9 cage-like cluster and single transition metal (TM) (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd) atom encapsulated within ... ...

    Abstract We report first principles theory-based comparative electronic transport studies performed for an atomic chain of Au, bare Cd9Te9 cage-like cluster and single transition metal (TM) (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd) atom encapsulated within the Cd9Te9 using Au(111) as electrodes. The bare cluster is semiconducting and acts as a tunnel barrier up to a particular applied bias and beyond that, the device has a linear current-voltage relationship. Several TM (Ti, V, Cr, Mn, Fe) encapsulated in the cage show half-metallic behavior and spin filtering effect in the I-V characteristics of the device. A detailed qualitative and quantitative analysis of I-V characteristics for metallic, semiconducting, and half-metallic nanostructures has been carried out.

    Comment: 19 pages, 13 figures
    Schlagwörter Condensed Matter - Mesoscale and Nanoscale Physics ; Condensed Matter - Materials Science
    Thema/Rubrik (Code) 530
    Erscheinungsdatum 2022-04-05
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  6. Buch ; Online: Octagonal Family of Monolayers, Bulk and Nanotubes

    Gaikwad, Prashant Vijay / Kshirsagar, Anjali

    2020  

    Abstract: A new class of tetragonally symmetric 2D octagonal family of monolayers (o-MLs) has emerged recently and demands understanding at the fundamental level. o-MLs of metal nitride and carbide family (BN, AlN, GaN, GeC, SiC) along with C and BP are ... ...

    Abstract A new class of tetragonally symmetric 2D octagonal family of monolayers (o-MLs) has emerged recently and demands understanding at the fundamental level. o-MLs of metal nitride and carbide family (BN, AlN, GaN, GeC, SiC) along with C and BP are computationally designed and their stability and electronic structure are investigated. These binary o-MLs show mixed ionic and covalent bonding with the hybridized p states dominating the electronic structure around the Fermi level. Geometric and structural similarity of o-C and o-BN has been exploited to form patterned hybrid o-MLs ranging from metallic to insulating phases. Stacking of zigzag buckled o-MLs results in stable body centered tetragonal (bct)-bulk phase that is suitable for most materials from group IV, III-V and II-VI. Vertically cut chunks of o-BN and o-C bulk or stacking of o-rings, unlike rolling of hexagonal (h)-ML, provide a plausible way to form very thin o-nanotubes (o-NT). Confined and bulk structures formed with an octagonal motif are of fundamental importance to understand the underlying science and for technological applications.
    Schlagwörter Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics
    Erscheinungsdatum 2020-02-28
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  7. Artikel ; Online: Theoretical investigation of energy gap bowing in CdS

    Tatikondewar, Laxman / Kshirsagar, Anjali

    Physical chemistry chemical physics : PCCP

    2017  Band 19, Heft 22, Seite(n) 14495–14502

    Abstract: To investigate energy gap bowing in homogeneously alloyed ... ...

    Abstract To investigate energy gap bowing in homogeneously alloyed CdS
    Sprache Englisch
    Erscheinungsdatum 2017-06-07
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c7cp01180f
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  8. Buch ; Online: Theoretical Prediction of Stable Cluster-assembled CdSe Bilayer and its Functionalization with Co and Cr Adatoms

    Saraf, Deepashri / Kshirsagar, Anjali

    2019  

    Abstract: In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are further analyzed ... ...

    Abstract In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are further analyzed using Bardeen, Tersoff and Hamann formalism for their tunneling properties. Our calculations show that the hexagonal arrangement of these clusters prevails as the most stable geometry showing all real phonon modes. First-principles molecular dynamics studies on this 2D structure show that it remains intact even at room temperature. This bilayer shows an indirect semiconducting band gap of 1.28~eV with the current-voltage (I-V) characteristics similar to a tunnel diode. Further, we functionalized this bilayer using transition metal atoms, Co and Cr. The aim was to seek whether the bilayer sustains magnetism and how the concentration affects its electronic and magnetic properties. Co functionalization brings ferromagnetic ordering in the bilayer which turns near half-metallic upon increasing the concentration. On the other hand, Cr functionalization shows a transition from antiferro- to ferromagnetic ordering upon increasing the concentration. The I-V characteristics of all these functionalized bilayers show negative differential conductance similar to a tunnel diode.

    Comment: 11 pages, 10 figures
    Schlagwörter Condensed Matter - Materials Science
    Thema/Rubrik (Code) 612
    Erscheinungsdatum 2019-03-13
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  9. Buch ; Online: Half-Metallicity in Smallest Cage-like Cluster of CdTe with Doping of Transition Metal Atoms

    Chavan, Kashinath Tukaram / Chandra, Sharat / Kshirsagar, Anjali

    2021  

    Abstract: We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious hydrogen atoms, ... ...

    Abstract We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious hydrogen atoms, in particular, widening of the energy gap between highest occupied molecular orbital and lowest unoccupied molecular orbital and enhancement in stability of cluster is seen. The cluster, when substitutionally mono-doped for a Cd by a set of 3d and 4d transition metal atoms (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh and Pd), is found to acquire polarization as seen from spin resolved density of states near Fermi level. Further, such mono-doping in passivated cluster shows half-metallic behavior. Mapping of partial density of states of each system on that of undoped cluster reveals additional levels caused by doping each TM atom separately. In the 3d elemental doping, Ti and Mn doping result into electron type doping whereas all other cases result into hole doped systems. For all the 4d elements studied, it is akin to the doping with holes for Cd substitution in the outer ring, whereas for Ru and Rh, there is electron type doping in case of substitution for Cd in central ring upon passivation. A comparison of partial density of states plots for bare and passivated clusters, on doping with transition metal atoms, suggests suitability of the cage-like cluster for spintronics applications.
    Schlagwörter Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics ; Physics - Atomic and Molecular Clusters
    Thema/Rubrik (Code) 541
    Erscheinungsdatum 2021-09-15
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  10. Artikel ; Online: Effect of Passivation on Stability and Electronic Structure of Bulk-like ZnO Clusters.

    Gaikwad, Prashant V / Pujari, Pradeep K / Kshirsagar, Anjali

    ACS omega

    2018  Band 3, Heft 7, Seite(n) 7692–7702

    Abstract: Electronic structure of nearly stoichiometric and nonstoichiometric clusters of ZnO having bulk-like wurtzite geometry passivated with fictitious hydrogen atoms are comparatively analyzed for structural evolution using density functional theory-based ... ...

    Abstract Electronic structure of nearly stoichiometric and nonstoichiometric clusters of ZnO having bulk-like wurtzite geometry passivated with fictitious hydrogen atoms are comparatively analyzed for structural evolution using density functional theory-based electronic structure calculations. A parameter, average binding energy per atomic number (ABE-number), is introduced for better insight of structural evolution. The stability of a cluster is determined by binding energy per atom and ABE-number, whereas structural evolution on the basis of spin-polarized energy spectrum is studied via site projected partial density of states (l-DOS). The overall structural evolution is mapped for bare and passivated ZnO clusters to l-DOS. The study has established a correlation between the stability of clusters and their l-DOS. O-excess and O-surfaced clusters are found to be more stable. The HOMO-LUMO gap varies from 0 to 6.3 eV by tuning the size, composition, and surface termination of the clusters. Present results reported for clusters of sizes up to ∼1 nm can pave a path for formulating strategies for experimental synthesis of ZnO nanoparticles for tuning the HOMO-LUMO gap.
    Sprache Englisch
    Erscheinungsdatum 2018-07-11
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.8b00998
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