Effects of pressure on structural, electronic, optical, and mechanical properties of ZrTe5: A density functional theory study

Abstract

ZrTe5 was assigned as topological insulator or semimetal, which can be widely applied in electronic devices due to its various excellent properties. The first principle calculations based on density functional theory (DFT) were employed to investigate the pressure dependence of structural, electronic, optical and mechanical properties of ZrTe5 with pressure up to 10 GPa. Due to the unique photovoltaic properties, such as high optical absorption coefficient of 105 cm−1, strong optical anisotropy, high dielectric function, and light effective masses, ZrTe5 can be widely applied in optoelectronic equipment. Besides, the structural, electronic, and optical properties of ZrTe5 have a strong response to pressure. Particularly, ZrTe5 could undergo a metallic transition between 7 GPa and 8 GPa. Besides, as the applied pressure increases from 0 GPa to 1 GPa, ZrTe5 exhibits mechanical instability.