Pressure-Induced Reversal of Thermal Anisotropy in Bi2O2Se

Abstract

Bi2O2Se is an emerging semiconductor with intrinsically low thermal conductivity, making it a promising material for thermoelectric applications. Hydrostatic pressure can effectively tunes the thermal conductivity, with various pressure-dependent trends reported. However, its impact on thermal anisotropy, particularly in the highly anisotropic Bi2O2Se, remains poorly understood. Here, we report a pressure-driven reversal of thermal anisotropy: k_z < k_x at 0 GPa transforms into k_z > k_x at 60 GPa without phase transition. This stems from distinct phonon dispersions along the x- and z-directions under pressure, leading to a reshaped group velocity landscape. Below 10 meV, vz > vx at both pressures, with a much greater advantage at 60 GPa. Above 10 meV, vx > vz at 0 GPa; however, the difference nearly vanishes at 60 GPa. These changes result from anisotropic lattice compression, with the z-axis shrinking more significantly than the x-axis and suppressing the lone pair activity of Bi atoms. This study calls for revisiting the pressure dependence of thermal conductivity anisotropy and provides insights for pressure-driven thermal switching applications.