Abstract
The structural, electronic and optical properties of the high hard structure oP12-FeB2 have been investigated. The geometrical and electronic properties are calculated by using density functional theory (DFT) and the projector-augmented wave pseudo-potentials. The calculations of the band energy structure and the optical properties are accurately carried out by using Bethee Salpeter equation (BSE) based on the Green’s Function calculations. The absorption, reflectivity, refractivity, and photoconductivity are determined. The results with GW+BSE methods indicate that the optical properties demonstrate several novel characteristics, providing a theoretical reference for high hard semiconductor oP12-FeB2 as a potential optical material. The mechanism of novel optical properties is explored with the density of states based on GGA+PBE calculations.
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.
