Pressure induced structural, electronic topological, and semiconductor to metal transition in AgBiSe2

Abstract

We report the effect of strong spin orbit coupling inducing electronic topological and semiconductor to metal transitions on the thermoelectric material AgBiSe2 at high pressures. The synchrotron X-ray diffraction and the Raman scattering measurement provide evidence for a pressure induced structural transition from hexagonal (alpha-AgBiSe2) to rhombohedral (beta-AgBiSe2) at a relatively very low pressure of around 0.7 GPa. The sudden drop in the electrical resistivity and clear anomalous changes in the Raman line width of the A(1g) and E-g((1)) modes around 2.8 GPa was observed suggesting a pressure induced electronic topological transition. On further increasing the pressure, anomalous pressure dependence of phonon (A(1g) and E-g((1))) frequencies and line widths along with the observed temperature dependent electrical resistivity show a pressure induced semiconductor to metal transition above 7.0 GPa in beta-AgBiSe2. First principles theoretical calculations reveal that the metallic character of beta-AgBiSe2 is induced mainly due to redistributions of the density of states (p orbitals of Bi and Se) near to the Fermi level. Based on its pressure induced multiple electronic transitions, we propose that AgBiSe2 is a potential candidate for the good thermoelectric performance and pressure switches at high pressure. Published by AIP Publishing.