Pressure-induced anomalies in structure, charge density and transport properties of Bi2Te3: A first principles study

•A strong redistribution of charge density is found with increasing pressure.•The effective charge of Bi and Te atoms exhibit discontinuous at 3 GPa.•The calculated effective mass of valence band edge show anomalies at 3 GPa.•The transport properties of p-type Bi2Te3 also show anomalies at 3 GPa.

The crystal structure, electronic structure, conductivity, electronic thermal conductivity, Seebeck and Hall coefficient of Bi2Te3 at pressures from 0 to 6 GPa are predicted using first-principles calculation and Boltzmann transport theory. A strong redistribution of charge density is found with an increase in pressure, especially around 3 GPa. The effective charge of Bi and Te atoms also show considerable anomalies at 3 GPa. These characteristics suggest significant variations in interatomic interactions and result in the discontinuities in the changes of crystal structure under high pressure. Furthermore, the band dispersion changes considerably with increasing pressure, which leads remarkable anomalies in effective mass and transport properties around 3 GPa.