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Title: First-principles study of the thermodynamic and vibrational properties of ReS 2 under pressure

Abstract

Density functional theory is used to investigate the effect of hydrostatic pressure on the structural, energetic, electronic, and vibrational properties of bulk ReS2. The phase transition from the distorted 1T phase to the high-pressure distorted 1T' phase is rationalized based on the evaluation of their thermodynamic potentials. Furthermore, the electronic band gap of the 1T phase is shown to undergo a nearly direct to indirect transition at about 9 GPa, while the 1T' phase is found to remain a robust nearly direct band-gap material under pressure. The computational analysis of the vibrational properties of both ReS2 phases reproduces existing experimental Raman spectroscopy data for ω vs P trends and provides a path towards an accurate phase discrimination using infrared spectroscopy, inelastic neutron, and x-ray scattering.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Rensselaer Polytechnic Inst., Troy, NY (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
1606909
Grant/Contract Number:  
AC05-00OR22725; EFRI-1542707
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; phonons; pressure effects; transition-metal dichalcogenide; density functional theory; first-principles calculations; ReS2; high pressure; phase transition

Citation Formats

Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, and Meunier, Vincent. First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure. United States: N. p., 2019. Web. https://doi.org/10.1103/PhysRevB.100.214101.
Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, & Meunier, Vincent. First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure. United States. https://doi.org/10.1103/PhysRevB.100.214101
Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, and Meunier, Vincent. Tue . "First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure". United States. https://doi.org/10.1103/PhysRevB.100.214101. https://www.osti.gov/servlets/purl/1606909.
@article{osti_1606909,
title = {First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure},
author = {Sheremetyeva, Natalya and Tristant, Damien and Yoshimura, Anthony and Gray, Jason and Liang, Liangbo and Meunier, Vincent},
abstractNote = {Density functional theory is used to investigate the effect of hydrostatic pressure on the structural, energetic, electronic, and vibrational properties of bulk ReS2. The phase transition from the distorted 1T phase to the high-pressure distorted 1T' phase is rationalized based on the evaluation of their thermodynamic potentials. Furthermore, the electronic band gap of the 1T phase is shown to undergo a nearly direct to indirect transition at about 9 GPa, while the 1T' phase is found to remain a robust nearly direct band-gap material under pressure. The computational analysis of the vibrational properties of both ReS2 phases reproduces existing experimental Raman spectroscopy data for ω vs P trends and provides a path towards an accurate phase discrimination using infrared spectroscopy, inelastic neutron, and x-ray scattering.},
doi = {10.1103/PhysRevB.100.214101},
journal = {Physical Review B},
number = 21,
volume = 100,
place = {United States},
year = {2019},
month = {12}
}

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