Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis
Abstract
Electrical and optoelectronic properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs) can be tuned by exploiting their structural phase transitions. Here semiconducting (2H) to metallic (1T) phase transition is investigated in a strained MoWSe2 monolayer using molecular dynamics (MD) simulations. Novel intermediate structures called α and β are found between the 2H and 1T phases. These intermediate structures are similar to those observed in a 2D MoS2 by scanning transmission electron microscopy. Here, a deep generative model, namely the variational autoencoder (VAE) trained by MD data, is used to generate novel heterostructures with α and β interfaces. Quantum simulations based on density functional theory show that these heterostructures are stable and suitable for novel nanoelectronics applications.
- Authors:
-
- Univ. of Southern California, Los Angeles, CA (United States)
- Publication Date:
- Research Org.:
- Univ. of Southern California, Los Angeles, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1612248
- Alternate Identifier(s):
- OSTI ID: 1545960
- Grant/Contract Number:
- SC0014607; SC0018195
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 1; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Fracture; Transition-metal dichalcogenide; Machine learning; Molecular dynamics
Citation Formats
Rajak, Pankaj, Krishnamoorthy, Aravind, Nakano, Aiichiro, Vashishta, Priya, and Kalia, Rajiv. Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis. United States: N. p., 2019.
Web. doi:10.1103/physrevb.100.014108.
Rajak, Pankaj, Krishnamoorthy, Aravind, Nakano, Aiichiro, Vashishta, Priya, & Kalia, Rajiv. Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis. United States. https://doi.org/10.1103/physrevb.100.014108
Rajak, Pankaj, Krishnamoorthy, Aravind, Nakano, Aiichiro, Vashishta, Priya, and Kalia, Rajiv. Tue .
"Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis". United States. https://doi.org/10.1103/physrevb.100.014108. https://www.osti.gov/servlets/purl/1612248.
@article{osti_1612248,
title = {Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis},
author = {Rajak, Pankaj and Krishnamoorthy, Aravind and Nakano, Aiichiro and Vashishta, Priya and Kalia, Rajiv},
abstractNote = {Electrical and optoelectronic properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs) can be tuned by exploiting their structural phase transitions. Here semiconducting (2H) to metallic (1T) phase transition is investigated in a strained MoWSe2 monolayer using molecular dynamics (MD) simulations. Novel intermediate structures called α and β are found between the 2H and 1T phases. These intermediate structures are similar to those observed in a 2D MoS2 by scanning transmission electron microscopy. Here, a deep generative model, namely the variational autoencoder (VAE) trained by MD data, is used to generate novel heterostructures with α and β interfaces. Quantum simulations based on density functional theory show that these heterostructures are stable and suitable for novel nanoelectronics applications.},
doi = {10.1103/physrevb.100.014108},
journal = {Physical Review B},
number = 1,
volume = 100,
place = {United States},
year = {Tue Jul 30 00:00:00 EDT 2019},
month = {Tue Jul 30 00:00:00 EDT 2019}
}
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