Abstract
This study delves into the structural and electronic effects of oxygen vacancies in Cu2O using density functional theory (DFT) enhanced with Hubbard U corrections (DFT+U). A 3x2x1 supercell of Cu2O was employed. The study meticulously investigates the removal of 1, 2, and 3 oxygen atoms, analyzing the ensuing changes in both structural stability and electronic properties, with particular emphasis on the band gap.The structural analysis revealed that oxygen vacancy formation induces significant modifications in Cu-O and Cu-Cu bond lengths, with elongations observed around the vacancy sites in which the Cu-Cu bond length decreased to 2.4035 Å, compared to 3.0066 Å in the pristine structure. The structural distortion followed the Jahn-Teller effect, leading to the formation of isolated units and transformation in bond angles. The introduction of oxygen vacancies without replacement (WOR) caused significant distortions in the Cu2O lattice, which were more pronounced with increasing vacancy concentration. The Cu-O bond length increased from 1.8492 Å in the pristine structure to 1.9840 Å in the single vacancy configuration. However, in the oxygen vacancies with replacement (WR) the Cu-Cu bond length increased slightly to 3.0218 Å, with the Cu-O bond length expanding to 1.8505 Å. The band structure analysis indicated a decrease in the band gap with increasing vacancy concentration. The pristine Cu2O exhibited a band gap of 1.67 eV as calculated, which was increased to 1.97 eV with a single vacancy and 1.16 eV with two vacancies, reflecting the significant impact of oxygen vacancies on the material’s optoelectronic properties. The findings underscore the critical role of oxygen vacancies in modulating the structural and electronic properties of Cu2O, providing insights that are pivotal for optimizing its performance in applications like photocatalysis and solar cells.
Published Version (
Free)
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.
