Abstract
MXenes, two dimensional (2D) materials are widely used in various applications such as optoelectronics, energy storage, sensors, supercapactiors and electromagnetic shielding due to their suitable physical characteristics. Previous studies have indicated that the physical properties of MXenes are dependent on surface terminations and by controlling them their properties may be tuned and controlled. In this work after determining the stable geometry, the effect of mix functionalization on the structural, electronic and optical properties of bare Sc2C MXene and mixed functionalized Sc2CTxT’1-x MXenes by using density functional theory (DFT) is investigated. All compositions of mixed functionalized Sc2CTxT’1-x MXenes such as Sc2COH, Sc2CO0·25OH0.75, Sc2CO0·5OH0.5, Sc2CO0·75OH0.5 and Sc2CO MXenes have shown band gap and showed semiconductor behavior as compared to bare Sc2C MXene. Furthermore, the effect of mix functionalization on optical properties such as absorption, dielectric function, refractive index, conductivity and loss function has also been calculated.
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.
