Tuning the Structural, Electronic, and Optical Properties of Monolayer Graphene through Heteroatom Doping: A First-Principles Study with Future Light Sensing Applications

This study explores the effects of Si and Si-P heteroatoms doping co-doping on a monolayer graphene surface through density functional analysis. The results suggest that with significantly alters bonding arrangement atoms surrounding sheet. Additionally, material had high concentration electrons in both co-doping, based electron population HOMO–LUMO gap sheets was found to decrease following order: pristine sheet > Si-doped co-doped Furthermore, TD-DFT revealed absorption wavelength systems greater shift lower range compared graphene. order decreasing is graphene, doped These materials are suggested have potential for photodetector applications due their broad range.