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

Highlights: • ZrTe5 owns superior conductivity due to the light effective mass of carriers. • ZrTe5 owns optical anisotropy, light absorption is strong in the visible region. • ZrTe5 exhibits mechanical instability at 1 GPa. • Pressure could improve the photoelectric performance of ZrTe5. 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.