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      Dispersion-Corrected Density Functional Theory Investigations of Structural and Electronic Properties of Bulk MoS 2: Effect of Uniaxial Strain

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          Abstract

          Strain-dependent structural and electronic properties of MoS 2 materials are investigated using first principles calculations. The structural and electronic band structures of the MoS 2 with relaxed unit cells are optimized and calculated by the dispersion-corrected density functional theory (DFT-D2). Calculations within the local density approximation (LDA) and GGA using PAW potentials were also performed for specific cases for the purpose of comparison. The effect of strain on the band gap and the dependence of formation energy on strain of MoS 2 are also studied and discussed using the DFT-D2 method. In bulk MoS 2, the orbitals shift towards the higher/lower energy area when strain is applied along the z/ x direction, respectively. The energy splitting of Mo4 d states is in the range from 0 to 2 eV, which is due to the reduction of the electronic band gap of MoS 2.

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

          M Lazzeri, P. Giannozzi, S Baroni … (2010)
          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). Quantum 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 inter-operable 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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            Atomically thin MoS2: A new direct-gap semiconductor

            Tony F Heinz, Jie Shan, James Hone … (2010)
            The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N = 1, 2, ... 6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure. With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 0.6 eV. This leads to a crossover to a direct-gap material in the limit of the single monolayer. Unlike the bulk material, the MoS2 monolayer emits light strongly. The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 1000 compared with the bulk material.
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              The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties

              J.A. Wilson, A.D. Yoffe (1969)
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                Author and article information

                Contributors
                Chuong V. Nguyen:
                ORCID: http://orcid.org/0000-0003-4109-7630
                chuongnguyen11@gmail.com
                Nguyen N. Hieu: hieunn@duytan.edu.vn
                Duong T. Nguyen: tuanduong1511@gmail.com
                Journal
                Journal ID (nlm-ta): Nanoscale Res Lett
                Journal ID (iso-abbrev): Nanoscale Res Lett
                Title: Nanoscale Research Letters
                Publisher: Springer US (New York )
                ISSN (Print): 1931-7573
                ISSN (Electronic): 1556-276X
                Publication date (Electronic): 4 November 2015
                Publication date PMC-release: 4 November 2015
                Publication date Collection: 2015
                Volume: 10
                Electronic Location Identifier: 433
                Affiliations
                [ ]Institute of Research and Development, Duy Tan University, K7/25 Quang Trung, Da Nang, Vietnam
                [ ]School of Mechanical Engineering, Le Quy Don Technical University, Hanoi, Vietnam
                [ ]School of Engineering Physics, Hanoi University of Science and Technology, Hanoi, Vietnam
                Author information
                http://orcid.org/0000-0003-4109-7630
                Article
                Publisher ID: 1099
                DOI: 10.1186/s11671-015-1099-5
                PMC ID: 4633525
                PubMed ID: 26537132
                SO-VID: 0bfde4b6-6bb9-40a9-987b-088903c7b926
                Copyright © © Nguyen et al. 2015
                License:

                Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License( http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

                History
                Date received : 23 August 2015
                Date accepted : 28 September 2015
                Categories
                Subject: Nano Express
                Custom metadata
                issue-copyright-statement © The Author(s) 2015

                ScienceOpen disciplines: Nanomaterials
                Keywords: molybdenum disulphide,uniaxial strain,electronic property,dispersion-corrected density functional
                Data availability:
                ScienceOpen disciplines: Nanomaterials
                Keywords: molybdenum disulphide, uniaxial strain, electronic property, dispersion-corrected density functional

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