Pressure-Induced Electronic and Structural Properties in 1T-ZrS2 Using Quantum ESPRESSO Code
摘要
The pseudopotential plane-wave (PP-PW) approach as well as The Local Density Approximation (LDA) are employed to examine the structural and electronic properties of trigonal Zirconium Disulfide (1T-ZrS2) under pressures ranging from 0 to 5 GPa. Our investigation reveals a significant decrease in lattice constants and the unit cell volume, highlighting the material's compressibility under increased pressure. A notable result of our research is the important narrowing of the band gap in ZrS2, from 1.25 eV under ambient conditions to 0.04 eV at 5 GPa. This reduction in the band gap underscores the significant impact of external pressure on the electronic properties of ZrS2, suggesting changes in its conductive behavior under varying pressure conditions. These findings enhance our understanding of pressure-induced electronic and structural properties in ZrS2, shedding light on its potential for use in developing pressure-sensitive electronic components and devices. The implications of our findings extend to the design and optimization of semiconductors for advanced technological applications, where the ability to modulate electronic properties through external pressure can be leveraged to enhance device performance and functionality.