First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Nepal, Niraj K.; Yu, Liping; Yan, Qimin; Ruzsinszky, Adrienn

doi:10.1103/physrevmaterials.3.073601

Title: First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Journal Article · Mon Jul 15 00:00:00 UTC 2019 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.3.073601 · OSTI ID:1577685

^[1]; Yu, Liping ^[2]; Yan, Qimin ^[1]; Ruzsinszky, Adrienn ^[1]

Temple Univ., Philadelphia, PA (United States)
Univ. of Maine, Orono, ME (United States)

The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly constrained and appropriately normed (SCAN) meta-GGA. SCAN provides an accurate description of the phase stability of the TMD monolayers. Our calculated lattice parameters and other structural parameters agree well with experiment. We find that bending stiffness (or flexural rigidity) increases as the transition metal group goes from IV to X to VI, with the exception of PdTe₂. Variation in mechanical properties (local strain, physical thickness) and electronic properties (local charge density, band structure) with bending curvature is discussed. The local strain profile of these TMD monolayers under mechanical bending is highly nonuniform. The mechanical bending tunes not only the thickness of the TMD monolayers, but also the local charge distribution as well as the band structures, adding more functionalization options to these materials.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575

OSTI ID:: 1577685

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 3; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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