Electronic structure of ReS2 and ReSe2 from first-principles calculations, photoelectron spectroscopy, and electrolyte electroreflectance

C. H. Ho, Y. S. Huang, J. L. Chen, T. E. Dann, and K. K. Tiong
Phys. Rev. B 60, 15766 – Published 15 December 1999
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Abstract

The electronic structures of ReS2 and ReSe2 single crystals are investigated using a first-principles density-of-states (DOS) calculation, ultraviolet photoelectron spectroscopy (UPS), and electrolyte electroreflectance (EER). The total and partial DOS were calculated by the full-potential linearized-augmented-plane-wave method. From the calculations, the main contribution near the band edge of ReX2 (X=S,Se) is determined to be dominated by the nonbonding Re d orbitals. The valence-band DOS is experimentally verified by the UPS measurements. EER measurements were performed in the energy range of 1.3–6 eV. The EER spectra exhibit sharp derivativelike structures in the vicinity of the band-edge excitonic transitions as well as higher-lying interband transitions. Transition energies are determined accurately. From the experimental and the theoretically calculated results, probable energy-band structures of ReS2 and ReSe2 are constructed.

  • Received 27 May 1999

DOI:https://doi.org/10.1103/PhysRevB.60.15766

©1999 American Physical Society

Authors & Affiliations

C. H. Ho* and Y. S. Huang

  • Department of Electronic Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, Republic of China

J. L. Chen and T. E. Dann

  • Synchrotron Radiation Research Center, Hsinchu 300, Taiwan, Republic of China

K. K. Tiong

  • Department of Electrical Engineering, National Taiwan Ocean University, Keelung 202, Taiwan, Republic of China

  • *Present address: Department of Electronic Engineering, Kuang Wu Institute of Technology and Commerce, Peitou, Taipei 112, Taiwan, Republic of China.
  • Author to whom correspondence should be addressed. Electronic address: ysh@et.ntust.edu.tw

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Vol. 60, Iss. 23 — 15 December 1999

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