Abstract
Abstract The electronic structure and optical properties of monoclinic HfO 2 ( m -HfO 2 ) with the consideration of oxygen vacancy were calculated using the plane-wave ultrasoft pseudopotential method based on the first-principles density functional theory (DFT). The results reveal that a new defect level at the conduction band edge is introduced for the defective m -HfO 2 , and the 5d states of Hf atoms nearest to the oxygen vacancy make significant contribution to it. Furthermore, the dielectric functions and absorption coefficients of the perfect and defective m -HfO 2 were calculated and analyzed by means of the electronic structures, which were related to the defect levels. The calculated absorption coefficient shows that m -HfO 2 with oxygen vacancy exhibits an absorption band in the ultraviolet region.
Sign-in/Register to access full text options 
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.
