Department Of Physics

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    Enhanced photocatalytic activity of BiOBr/ZnWO4 heterojunction: A combined experimental and DFT-based theoretical approach
    (Elsevier B.V., 2023-03-28T00:00:00) Andrade, Alana O.C.; Lacerda, Lu�s Henrique da Silveira; Lage J�nior, M.M.; Sharma, Surender K.; Maia da Costa, M.E.H.; Alves, Odivaldo C.; Santos, Evelyn C.S.; dos Santos, C.C.; de Menezes, A.S.; San-Miguel, Miguel Angel; Filho, Francisco Moura; Longo, Elson; Almeida, Marcio A.P.
    We report a successful fabrication of BiOBr/ZnWO4 heterojunction with enhanced photocatalytic performance for degrading Rhodamine B dye validated by joint experimental and theoretical approaches. The structural and microstructural analysis indicate that the heterostructures consist of a mixed tetragonal/monoclinic phase with enhanced surface area, which is crucial for photocatalysis. The results indicate increased photocatalytic activity for heterojunctions since BiOBr/ZnWO4 heterostructure showed a better degradation rate for Rhodamine B dye as compared to BiOBr due to higher surface area, pore size, and better photogenerated electron-hole pair separation efficiency. Additional analyses using isopropanol, benzoquinone, and sodium azide scavengers analysis were performed, showing that superoxide radicals (O2?) as the main responsible for the photocatalytic degradation of investigated materials. The theoretical analysis offers a complete overview of the composition and electronic structure of the interface. � 2023 Elsevier B.V.
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    Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment
    (Elsevier B.V., 2022-04-15T00:00:00) Mondal, Krishnakanta; Megha; Banerjee, Arup; Fortunelli, Alessandro
    We employ ab initio density functional theory based method to investigate the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate a CO2 molecule in an aqueous electrochemical environment. We find that, in water, Au19Pt gets negatively charged at zero bias and selectively promotes the adsorption and activation of the CO2 molecule via electron transfer and through the hybridization of oxygen p-orbitals and partially filled platinum d-orbitals. Notably, Pt acts as a collector of negative charge and behaves as a CO2-activating single-atom catalyst embedded within a robust Au20-like framework, thus suggesting Au19Pt as a potential candidate for CO2 mitigation. � 2022 Elsevier B.V.
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    Optoelectronic and photocatalytic properties of stable pentagonal B2S and B2Se monolayers
    (Elsevier B.V., 2022-06-01T00:00:00) Katoch, Neha; Kumar, Jagdish; Kumar, Ashok; Ahluwalia, P.K.; Pandey, Ravindra
    Boron-based 2D monolayers have attracted tremendous interest due to their unique physical and chemical properties. In this paper, we report novel pentagonal monolayers, B2S and B2Se, which are predicted to be energetically, dynamically, and thermally stable based on density functional theory. At the HSE06 level of theory, they exhibit a moderate indirect bandgap of (e.g., 1.82 eV for Penta-B2S and 1.94 eV for Penta-B2Se). Strain-induced indirect-to-direct bandgap transition, high hole mobility (~103 Cm2V-1S-1) and strong optical absorption (? ~105 Cm-1) in the visible region are observed for these monolayers. Moreover, the electronic band structures and optical spectra are tunable by mechanical strains suggesting their visible light-harvesting capabilities for optoelectronic applications. In this way, the pentagonal family of 2D materials is now expanded to include boron-containing photocatalytic materials for water splitting applications. � 2022
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    Electronic and optical properties of boron-based hybrid monolayers
    (IOP Publishing Ltd, 2021-06-24T00:00:00) Katoch, Neha; Kumar, Ashok; Kumar, Jagdish; Ahluwalia, P.K.; Pandey, Ravindra
    Anisotropic 2D Dirac cone materials are important for the fabrication of nanodevices having direction-dependent characteristics since the anisotropic Dirac cones lead to different values of Fermi velocities yielding variable carrier concentrations. In this work, the feasibility of the B-based hybrid monolayers BX (X = As, Sb, and Bi), as anisotropic Dirac cone materials is investigated. Calculations based on density functional theory and molecular dynamics method find the stability of these monolayers exhibiting unique electronic properties. For example, the BAs monolayer possesses a robust self-doping feature, whereas the BSb monolayer carries the intrinsic charge carrier concentration of the order of 1012 cm?2 which is comparable to that of graphene. Moreover, the direction-dependent optical response is predicted in these B-based monolayers; a high IR response in the x-direction is accompanied with that in the visible region along the y-direction. The results are, therefore, expected to help in realizing the B-based devices for nanoscale applications. � 2021 IOP Publishing Ltd Printed in the UK