Search results for: Vacancy.

Authors: Zeinab Jokar, Mohammad Reza Moslemi

Abstract:

In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of band gap of a graphene nanoribbon by changing its width.

Keywords: Antidot, Atomistix ToolKit, Superlattice, Vacancy.

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Authors: A. Chatterjee, A. Sarkar, N. Gayathri, P. Mukherjee, P. Barat

Abstract:

An experimental study is presented on the effect of microstructural change on the Portevin-Le Chatelier effect behaviour of Al-2.5%Mg alloy. Tensile tests are performed on the as received and heat treated (at 400 ºC for 16 hours) samples for a wide range of strain rates. The serrations observed in the stress-time curve are investigated from statistical analysis point of view. Microstructures of the samples are characterized by optical metallography and X-ray diffraction. It is found that the excess vacancy generated due to heat treatment leads to decrease in the strain rate sensitivity and the increase in the number of stress drop occurrences per unit time during the PLC effect. The microstructural parameters like domain size, dislocation density have no appreciable effect on the PLC effect as far as the statistical behavior of the serrations is considered.

Keywords: Dynamic strain ageing, Heat treatment, Portevin-LeChatelier effect

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Authors: Nnamdi N. Omehe, Chibuzo Emeruwa

Abstract:

ZnIn2Se4 and ZnIn2Te4 are vacancy defect materials whose properties have been investigated using Density Functional Theory (DFT) framework. The pseudopotential method in conjunction with the LDA+U technique and the Projector Augmented Wave (PAW) was used to calculate the electronic band structure, total density of state, and the partial density of state; while the norm-conserving pseudopotential was used to calculate the dielectric response function with scissors shift. Both ZnIn2Se4 and ZnIn2Te4 were predicted to be semiconductors with energy band gap of 1.66 eV and 1.33 eV respectively, and they both have direct energy band gap at the gamma point of high symmetry. The topmost valence subband for ZnIn2Se4 and ZnIn2Te4 has an energy width of 5.7 eV and 6.0 eV respectively. The calculations of partial density of state (PDOS) show that for ZnIn2Se4, the top of the valence band is dominated by Se-4p orbital, while the bottom of the conduction band is composed of In-5p, In-5s, and Zn-4s states. PDOS for ZnIn2Te4, shows that the top of the valence band is mostly of Te-5p states, while its conduction band bottom is composed mainly of Zn-4s, Te-5p, Te-5s, and In-5s states. Dielectric response function calculation yielded (0) of 11.9 and 36 for ZnIn2Se4 and ZnIn2Te4 respectively.

Keywords: Optoelectronic, Dielectric Response Function, LDA+U, band structure calculation.

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