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      Impact of strain on the electronic, phonon, and optical properties of monolayer transition metal dichalcogenides XTe 2 (X = Mo and W)

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          Abstract

          Here, we provide a systematic assessment of biaxial strain effects on the electronic, phonon, and optical properties of monolayer transition metal dichalcogenides (TMDs) XTe 2 (X = Mo and W) using density functional theory calculations. We observed a large direct bandgap of 1.163 eV and 0.974 eV for MoTe 2 and WTe 2, which reduced to 1.042 eV and 0.824 eV in the spin–orbit coupling ambient. The XTe 2 structures show a tunable bandgap with the variation of the applied biaxial strains. Due to the breaking of inversion symmetry, a large spin-valley coupling emerged at the valance band edges for both MoTe 2 and WTe 2 monolayers under applied biaxial strain. The phonon properties with different biaxial strains reveal that monolayer MoTe 2 is more stable than the WTe 2 structure. The calculated optical properties demonstrate that the dielectric constant and absorption coefficient of MoTe 2 and WTe 2 move to higher photon frequencies when the compressive strain is increased. On the other hand, with the increase in tensile strain, a red-shift behavior is found in the calculated optical properties, indicating the suitability of the XTe 2 monolayer for different infrared and visible light optical applications.

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          QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

          QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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            The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets.

            Ultrathin two-dimensional nanosheets of layered transition metal dichalcogenides (TMDs) are fundamentally and technologically intriguing. In contrast to the graphene sheet, they are chemically versatile. Mono- or few-layered TMDs - obtained either through exfoliation of bulk materials or bottom-up syntheses - are direct-gap semiconductors whose bandgap energy, as well as carrier type (n- or p-type), varies between compounds depending on their composition, structure and dimensionality. In this Review, we describe how the tunable electronic structure of TMDs makes them attractive for a variety of applications. They have been investigated as chemically active electrocatalysts for hydrogen evolution and hydrosulfurization, as well as electrically active materials in opto-electronics. Their morphologies and properties are also useful for energy storage applications such as electrodes for Li-ion batteries and supercapacitors.
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              Advanced capabilities for materials modelling with Quantum ESPRESSO

              Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
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                Author and article information

                Contributors
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                Journal
                Physica Scripta
                Phys. Scr.
                IOP Publishing
                0031-8949
                1402-4896
                March 07 2022
                April 01 2022
                March 07 2022
                April 01 2022
                : 97
                : 4
                : 045806
                Article
                10.1088/1402-4896/ac57e0
                b987f14f-42fc-4d44-8214-ada5bbe87c8a
                © 2022

                https://iopscience.iop.org/page/copyright

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