High pressure monoclinic phases of Sb2Te3

Abstract The effect of pressure on nanostructured rhombohedral α-Sb 2 Te 3 (phase I) was investigated using X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 19.2 and 25.5 GPa, respectively. XRD patterns showed two new high pressure phases (named phases II and III). From a Rietveld refinement of XRD patterns of α-Sb 2 Te 3 , the unit cell volume as a function of pressure was obtained and the values were fitted to a Birch–Murnaghan equation of state (BM-EOS). The best fit was obtained for bulk modulus B 0 =36.1±0.9 GPa and its derivative B 0 ′ = 6.2 ± 0.4 (not fixed). Using the refined structural data for α-Sb 2 Te 3 , for pressures up to 9.8 GPa, changes in the angle of succession [Te–Sb–Te–Sb–Te], in the interaromic distances of Sb and Te atoms belonging to this angle of succession and in the interatomic distances of atoms located on the c axis were examined. This analysis revealed an electronic topological transition (ETT) along the a and c axes at close to 3.7 GPa. From the RS spectra, the full widths at half maximum (FWHM) of the Raman active modes of α-Sb 2 Te 3 were plotted as functions of pressure and showed an ETT along the a and c axes at close to 3.2 GPa. The XRD patterns of phases II and III were well reproduced assuming β-Bi 2 Te 3 and γ-Bi 2 Te 3 structures similar to those reported in the literature for α-Bi 2 Te 3 .