Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis

Rajak, Pankaj; Krishnamoorthy, Aravind; Nakano, Aiichiro; Vashishta, Priya; Kalia, Rajiv

doi:10.1103/physrevb.100.014108

Title: Structural phase transitions in a MoWSe₂ monolayer: Molecular dynamics simulations and variational autoencoder analysis

Journal Article · Tue Jul 30 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.100.014108· OSTI ID:1612248

Rajak, Pankaj ^[1]; Krishnamoorthy, Aravind ^[1]; Nakano, Aiichiro ^[1]; Vashishta, Priya ^[1]; Kalia, Rajiv ^[1]

Univ. of Southern California, Los Angeles, CA (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

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

Grant/Contract Number:: SC0014607; SC0018195

OSTI ID:: 1612248

Alternate ID(s):: OSTI ID: 1545960

Journal Information:: Physical Review B, Vol. 100, Issue 1; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (24)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Genetic algorithm optimization of defect clusters in crystalline materials Kaczmarowski, Amy; Yang, Shujiang; Szlufarska, Izabela Computational Materials Science, Vol. 98 https://doi.org/10.1016/j.commatsci.2014.10.062	journal	February 2015
A universal strategy for the creation of machine learning-based atomistic force fields Huan, Tran Doan; Batra, Rohit; Chapman, James npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0042-y	journal	September 2017
Inverse molecular design using machine learning: Generative models for matter engineering Sanchez-Lengeling, Benjamin; Aspuru-Guzik, Alán Science, Vol. 361, Issue 6400 https://doi.org/10.1126/science.aat2663	journal	July 2018
Machine learning in materials informatics: recent applications and prospects Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0056-5	journal	December 2017
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Brittle Fracture of 2D MoSe ₂ Yang, Yingchao; Li, Xing; Wen, Minru Advanced Materials, Vol. 29, Issue 2 https://doi.org/10.1002/adma.201604201	journal	November 2016
Reactive Potentials for Advanced Atomistic Simulations Liang, Tao; Shin, Yun Kyung; Cheng, Yu-Ting Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121610	journal	July 2013
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Representations in neural network based empirical potentials Cubuk, Ekin D.; Malone, Brad D.; Onat, Berk The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4990503	journal	July 2017
Joined edges in MoS ₂ : metallic and half-metallic wires Le, Duy; Rahman, Talat S. Journal of Physics: Condensed Matter, Vol. 25, Issue 31 https://doi.org/10.1088/0953-8984/25/31/312201	journal	July 2013
Structural Phase Transformation in Strained Monolayer MoWSe ₂ Alloy Apte, Amey; Kochat, Vidya; Rajak, Pankaj ACS Nano, Vol. 12, Issue 4 https://doi.org/10.1021/acsnano.8b00248	journal	February 2018
Van der Waals heterostructures Geim, A. K.; Grigorieva, I. V. Nature, Vol. 499, Issue 7459, p. 419-425 https://doi.org/10.1038/nature12385	journal	July 2013
Mining Materials Design Rules from Data: The Example of Polymer Dielectrics Mannodi-Kanakkithodi, Arun; Huan, Tran Doan; Ramprasad, Rampi Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b02027	journal	October 2017
Electronic structure of a metal-semiconductor interface Louie, Steven G.; Cohen, Marvin L. Physical Review B, Vol. 13, Issue 6 https://doi.org/10.1103/PhysRevB.13.2461	journal	March 1976
Active learning for accelerated design of layered materials Bassman, Lindsay; Rajak, Pankaj; Kalia, Rajiv K. npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0129-0	journal	December 2018
Implanted neural network potentials: Application to Li-Si alloys Onat, Berk; Cubuk, Ekin D.; Malone, Brad D. Physical Review B, Vol. 97, Issue 9 https://doi.org/10.1103/PhysRevB.97.094106	journal	March 2018
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules Gómez-Bombarelli, Rafael; Wei, Jennifer N.; Duvenaud, David ACS Central Science, Vol. 4, Issue 2 https://doi.org/10.1021/acscentsci.7b00572	journal	January 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2 Lin, Yung-Chang; Dumcenco, Dumitru O.; Huang, Ying-Sheng Nature Nanotechnology, Vol. 9, Issue 5 https://doi.org/10.1038/nnano.2014.64	journal	April 2014
Crack Front Propagation and Fracture in a Graphite Sheet: A Molecular-Dynamics Study on Parallel Computers Omeltchenko, Andrey; Yu, Jin; Kalia, Rajiv K. Physical Review Letters, Vol. 78, Issue 11 https://doi.org/10.1103/PhysRevLett.78.2148	journal	March 1997
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals Buehler, Markus J.; Tang, Harvey; van Duin, Adri C. T. Physical Review Letters, Vol. 99, Issue 16 https://doi.org/10.1103/PhysRevLett.99.165502	journal	October 2007
Structure-property relationships from universal signatures of plasticity in disordered solids Cubuk, E. D.; Ivancic, R. J. S.; Schoenholz, S. S. Science, Vol. 358, Issue 6366 https://doi.org/10.1126/science.aai8830	journal	November 2017

Similar Records

Structural Phase Transformation in Strained Monolayer MoWSe₂ Alloy

Journal Article · Mon Feb 26 00:00:00 EST 2018 · ACS Nano · OSTI ID:1612248

Apte, Amey; Kochat, Vidya; Rajak, Pankaj; +10 more

Two-Dimensional Lateral Epitaxy of 2H (MoSe₂)–1T' (ReSe₂) Phases

Journal Article · Mon Jul 29 00:00:00 EDT 2019 · Nano Letters · OSTI ID:1612248

Apte, Amey; Krishnamoorthy, Aravind; Hachtel, Jordan A.; +11 more

Phase‐Dependent Band Gap Engineering in Alloys of Metal‐Semiconductor Transition Metal Dichalcogenides

Journal Article · Tue Sep 22 00:00:00 EDT 2020 · Advanced Functional Materials · OSTI ID:1612248

Wang, Shuxi; Cavin, John; Hemmat, Zahra; +11 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Materials Science
Physics
Fracture
Transition-metal dichalcogenide
Machine learning
Molecular dynamics

Title: Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis

Citation Formats

References (24)

Similar Records

Related Subjects

Title: Structural phase transitions in a MoWSe₂ monolayer: Molecular dynamics simulations and variational autoencoder analysis