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Title: Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy

Abstract

Two-dimensional (2D) materials exhibit different mechanical properties from their bulk counterparts owing to their monolayer atomic thickness. In this paper, we have examined the mechanical behavior of 2D molybdenum tungsten diselenide (MoWSe2) precipitation alloy grown using chemical vapor deposition and composed of numerous nanoscopic MoSe2 and WSe2 regions. Applying a bending strain blue-shifted the MoSe2 and WSe2 A1g Raman modes with the stress concentrated near the precipitate interfaces predominantly affecting the WSe2 modes. In situ local Raman measurements suggested that the crack propagated primarily thorough MoSe2-rich regions in the monolayer alloy. Molecular dynamics (MD) simulations were performed to study crack propagation in an MoSe2 monolayer containing nanoscopic WSe2 regions akin to the experiment. Raman spectra calculated from MD trajectories of crack propagation confirmed the emergence of intermediate peaks in the strained monolayer alloy, mirroring experimental results. The simulations revealed that the stress buildup around the crack tip caused an irreversible structural transformation from the 2H to 1T phase both in the MoSe2 matrix and WSe2 patches. This was corroborated by high-angle annular dark-field images. Finally, crack branching and subsequent healing of a crack branch were also observed in WSe2, indicating the increased toughness and crack propagation resistance of the alloyedmore » 2D MoWSe2 over the unalloyed counterparts.« less

Authors:
 [1]; ORCiD logo [1];  [2]; ORCiD logo [2]; ORCiD logo [3];  [4];  [4];  [3]; ORCiD logo [2]; ORCiD logo [2];  [2]; ORCiD logo [5];  [1]
  1. Rice Univ., Houston, TX (United States). Dept. of Materials Science and Nano Engineering
  2. Univ. of Southern California, Los Angeles, CA (United States). Collaboratory for Advanced Computing and Simulations. Dept. of Physics and Astronomy. Dept. of Computer Science. Dept. of Chemical Engineering and Materials Science. Dept. of Biological Sciences
  3. Bruker Nano Surfaces, Eden Prairie, MN (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science
  5. Rice Univ., Houston, TX (United States). Dept. of Materials Science and Nano Engineering; Indian Inst. of Technology (IIT), Gandhinagar (India). Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1460185
Grant/Contract Number:  
AC05-00OR22725; SC0014607
Resource Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 12; Journal Issue: 4; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; mechanical straining; molecular dynamics simulations; Raman spectroscopy; transition-metal dichalcogenide; two-dimensional materials

Citation Formats

Apte, Amey, Kochat, Vidya, Rajak, Pankaj, Krishnamoorthy, Aravind, Manimunda, Praveena, Hachtel, Jordan A., Idrobo, Juan Carlos, Syed Amanulla, Syed Asif, Vashishta, Priya, Nakano, Aiichiro, Kalia, Rajiv K., Tiwary, Chandra Sekhar, and Ajayan, Pulickel M. Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy. United States: N. p., 2018. Web. doi:10.1021/acsnano.8b00248.
Apte, Amey, Kochat, Vidya, Rajak, Pankaj, Krishnamoorthy, Aravind, Manimunda, Praveena, Hachtel, Jordan A., Idrobo, Juan Carlos, Syed Amanulla, Syed Asif, Vashishta, Priya, Nakano, Aiichiro, Kalia, Rajiv K., Tiwary, Chandra Sekhar, & Ajayan, Pulickel M. Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy. United States. https://doi.org/10.1021/acsnano.8b00248
Apte, Amey, Kochat, Vidya, Rajak, Pankaj, Krishnamoorthy, Aravind, Manimunda, Praveena, Hachtel, Jordan A., Idrobo, Juan Carlos, Syed Amanulla, Syed Asif, Vashishta, Priya, Nakano, Aiichiro, Kalia, Rajiv K., Tiwary, Chandra Sekhar, and Ajayan, Pulickel M. Mon . "Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy". United States. https://doi.org/10.1021/acsnano.8b00248. https://www.osti.gov/servlets/purl/1460185.
@article{osti_1460185,
title = {Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy},
author = {Apte, Amey and Kochat, Vidya and Rajak, Pankaj and Krishnamoorthy, Aravind and Manimunda, Praveena and Hachtel, Jordan A. and Idrobo, Juan Carlos and Syed Amanulla, Syed Asif and Vashishta, Priya and Nakano, Aiichiro and Kalia, Rajiv K. and Tiwary, Chandra Sekhar and Ajayan, Pulickel M.},
abstractNote = {Two-dimensional (2D) materials exhibit different mechanical properties from their bulk counterparts owing to their monolayer atomic thickness. In this paper, we have examined the mechanical behavior of 2D molybdenum tungsten diselenide (MoWSe2) precipitation alloy grown using chemical vapor deposition and composed of numerous nanoscopic MoSe2 and WSe2 regions. Applying a bending strain blue-shifted the MoSe2 and WSe2 A1g Raman modes with the stress concentrated near the precipitate interfaces predominantly affecting the WSe2 modes. In situ local Raman measurements suggested that the crack propagated primarily thorough MoSe2-rich regions in the monolayer alloy. Molecular dynamics (MD) simulations were performed to study crack propagation in an MoSe2 monolayer containing nanoscopic WSe2 regions akin to the experiment. Raman spectra calculated from MD trajectories of crack propagation confirmed the emergence of intermediate peaks in the strained monolayer alloy, mirroring experimental results. The simulations revealed that the stress buildup around the crack tip caused an irreversible structural transformation from the 2H to 1T phase both in the MoSe2 matrix and WSe2 patches. This was corroborated by high-angle annular dark-field images. Finally, crack branching and subsequent healing of a crack branch were also observed in WSe2, indicating the increased toughness and crack propagation resistance of the alloyed 2D MoWSe2 over the unalloyed counterparts.},
doi = {10.1021/acsnano.8b00248},
journal = {ACS Nano},
number = 4,
volume = 12,
place = {United States},
year = {2018},
month = {2}
}

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Figures / Tables:

Figure 1 Figure 1: Growth & characterization of 2D MoWSe2 alloy: (a) Schematic of CVD growth (b, c) Optical image of 2D MoxW1-xSe2 alloy grown on sapphire (d) AFM image showing thickness of ~ 0.7 nm (e) Raman spectrum (f) Raman maps and (g) PL spectrum of the alloy showing characteristic MoSe2more » & WSe2 A1g Raman modes and band-gap of ~ 1.56 eV. The spectra were collected from the indicated spot in (c) (h) High angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) Z-contrast image of the 2D alloy. (i) Electron energy loss (EEL) spectra are taken from the red and yellow square regions in (h), showing that the regions are Mo-rich and W-rich respectively. (j) Integrated intensity from the W O-Edge prepeak, showing the formation of W-precipitates in the MoSe2 lattice.« less

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