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Full-Text Articles in Physical Sciences and Mathematics
Dataset Of Optical And Electronic Properties For Mos Browzine Journal Cover 2-Graphene Vertical Heterostructures And Mos2-Graphene-Au Heterointerfaces, Sanju Gupta, Panagiota Pimenidou, Miguel Garcia, Shivanshi Das, Nicholas Dimakis
Dataset Of Optical And Electronic Properties For Mos Browzine Journal Cover 2-Graphene Vertical Heterostructures And Mos2-Graphene-Au Heterointerfaces, Sanju Gupta, Panagiota Pimenidou, Miguel Garcia, Shivanshi Das, Nicholas Dimakis
Physics and Astronomy Faculty Publications and Presentations
The computational and experimental data presented in this paper refer to the research article "First-Principles Calculations Integrated with Experimental Optical and Electronic Properties for MoS2-graphene Heterostructures and MoS2-graphene-Au Heterointerfaces". The computational data includes structural information, electronic and optical properties, and data to calculate the work functions for various molybdenum disulfide and graphene heterostructures and their heterointerfaces with gold. The optical properties calculations include the frequency-dependent dielectric function, the refractive index, the reflectivity, the extinction coefficient, and the energy loss function. These properties were calculated using the independent particle approximation (IPA). As for the experimental optoelectronic properties, we measured photoluminescence spectra …
Computational Data Of Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain, N. Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti
Computational Data Of Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain, N. Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti
Physics and Astronomy Faculty Publications and Presentations
The data presented in this paper refer to the research article "Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study". Here, we present the Density Functional Theory (DFT) data used to generate optimal geometries and electronic structure for the MoS2/graphene heterostructure under strain, for dry and hydrated pristine and defect configurations. We also report DFT data used to obtain hydrogen Gibbs free energies for adsorption on the MoS2 monolayer and on graphene of the heterostructure. The DFT data were calculated using the periodic DFT code CRYSTAL17, which employs Gaussian basis …
Structural Evolution And Magnetic Properties Of Gd2hf2o7 Nanocrystals: Computational And Experimental Investigations, Madhab Pokhrel, N. Dimakis, Gamage Chamath Dannangoda, Santosh K. Gupta, Karen S. Martirosyan, Yuanbing Mao
Structural Evolution And Magnetic Properties Of Gd2hf2o7 Nanocrystals: Computational And Experimental Investigations, Madhab Pokhrel, N. Dimakis, Gamage Chamath Dannangoda, Santosh K. Gupta, Karen S. Martirosyan, Yuanbing Mao
Physics and Astronomy Faculty Publications and Presentations
Structural evolution in functional materials is a physicochemical phenomenon, which is important from a fundamental study point of view and for its applications in magnetism, catalysis, and nuclear waste immobilization. In this study, we used x-ray diffraction and Raman spectroscopy to examine the Gd2Hf2O7 (GHO) pyrochlore, and we showed that it underwent a thermally induced crystalline phase evolution. Superconducting quantum interference device measurements were carried out on both the weakly ordered pyrochlore and the fully ordered phases. These measurements suggest a weak magnetism for both pyrochlore phases. Spin density calculations showed that the Gd3+ …