First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure

Natalya Sheremetyeva, Damien Tristant, Anthony Yoshimura, Jason Gray, Liangbo Liang, Vincent Meunier

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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. 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.

Original languageEnglish
Article number214101
JournalPhysical Review B
Volume100
Issue number21
DOIs
StatePublished - Dec 3 2019

Funding

N.S. was supported by National Science Foundation Grant No. EFRI 2-DARE (EFRI-1542707). A.Y. was supported by the National Science Foundation (Award No. 1608171). J.G. was supported by the NY State Empire State Development's Division of Science, Technology and Innovation (NYSTAR) through Focus Center-NY-RPI Contract No. C150117. A portion of this research used resources at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. Supercomputing resources used for this work were provided by the Center for Computational Innovations at RPI. Useful discussions with Prof. H. Terrones and B. Van Troeye are gratefully acknowledged.

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