Abstract
The pressure dependence of the bond length and energy gap in chalcopyrite CuInS2 between 0 and 40 GPa has been investigated using pseudopotentials plane-wave method within the generalized gradient approximation for the exchange-correlation potential. We found that the bond length decreases as the pressure increases. Also, the energy gap of CuInS2 expands as the pressure increases with a rate of 10.693 meV/GPa. The linear pressure coefficient calculated is approximately half the reported experimental value of 23 meV/GPA. Our calculated bulk modulus of 68.7 GPa is in good agreement with the available experimental and theoretical values. The present calculations show that the d-electrons of Cu ions are one of the important factors that dominate the contributions to the I-VI bonds and the energy gap in CuInS2.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
