Experimental and theoretical revelation of a unique band topology in Sb2Te3 topological insulator by substitution of Cu—A high pressure study

TI Sb1.9Cu0.1Te3 is an ideal platform for investigating such semiconducting to metal transition under extreme conditions. The unusual softening of two newly M1, M2 phonon modes combined with the sudden collapse in bond length, angle of succession, intralayer distance and the direct observation of band gap closure from theoretical density functional theory calculation validates a unique metal transition. To the best of our knowledge, the metallic transition pressure in the present observation is the lowest amongst the A2B3 TI family of compounds. This distinctive transition is stimulated by the p-d hybridization which is the concomitant effect of Cu and applied pressure. We also establish structural and vibrational anomalies from pressure induced angle dispersive synchrotron x-ray diffraction and Raman spectra of the bulk that signify changes in electronic topology of the Fermi surface. Our experimental observations on bulk corroborates an ETT (∼2.5 GPa) and 3 structural transitions in the present system.