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

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.