Phonon probe of local strains in SnSxSe2x mixed crystals

V. G. Hadjiev, D. De, H. B. Peng, J. Manongdo, and A. M. Guloy
Phys. Rev. B 87, 104302 – Published 15 March 2013

Abstract

We present a combined Raman spectroscopy and density functional perturbation theory (DFPT) study of phonon variation with composition x in the mixed crystals SnSxSe2x. The experimentally observed two-mode behavior of the A1g and Eg vibrations involving Se(S) atoms is shown to arise from the lack of overlapping of the corresponding phonon dispersion bands in SnS2 and SnSe2. This offers a unique opportunity to assess local distortions of the trigonal Sn3Se pyramids in SnSxSe2x as no Se and S mode mixing is involved. The dependence of local height and base length of Sn3Se pyramids with x is derived by a procedure that uses the measured A1g (Se) and Eg (Se) phonons in SnSxSe2x, those calculated by DFPT for SnSe2 at different hydrostatic pressure, DFPT phonon dispersion, and the contribution from mass-disorder induced phonon self-energy.

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  • Received 4 February 2013

DOI:https://doi.org/10.1103/PhysRevB.87.104302

©2013 American Physical Society

Authors & Affiliations

V. G. Hadjiev1, D. De2, H. B. Peng2, J. Manongdo3,4, and A. M. Guloy3

  • 1Texas Center for Superconductivity and Department of Mechanical Engineering, University of Houston, Texas 77204-5002, USA
  • 2Department of Physics and Texas Center for Superconductivity, University of Houston, Texas 77204-5005, USA
  • 3Department of Chemistry and Texas Center for Superconductivity, University of Houston, Texas 77204-5003, USA
  • 4Institute of Chemistry, University of the Philippines, Diliman, Quezon City 1101, Philippines

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Issue

Vol. 87, Iss. 10 — 1 March 2013

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