Tuning the Structural, Electronic, and Optical Properties of Monolayer Graphene through Heteroatom Doping: A First-Principles Study with Future Light Sensing Applications
Ahmed Adel A. Abdelazeez,
Amira Ben Gouider Trabelsi,
Fatemah H. Alkallas,
Salem AlFaify,
Mohd. Shkir,
Tahani A. Alrebdi,
Kholoud S. Almugren,
Feodor V. Kusmatsev,
Mohamed Rabia
Affiliations
Ahmed Adel A. Abdelazeez
Nanoscale Science, University of North Carolina at Charlotte, Charlotte, NC 28223, USA
Amira Ben Gouider Trabelsi
Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
Fatemah H. Alkallas
Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
Salem AlFaify
Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, Abha 61413, Saudi Arabia
Mohd. Shkir
Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, Abha 61413, Saudi Arabia
Tahani A. Alrebdi
Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
Kholoud S. Almugren
Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
Feodor V. Kusmatsev
Department of Physics, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates
Mohamed Rabia
Nanophotonics and Applications Laboratory, Physics Department, Faculty of Science, Beni-Suef University, Beni-Suef 62514, Egypt
This study explores the effects of Si and Si-P heteroatoms doping and co-doping on a monolayer graphene surface through density functional analysis. The results suggest that doping with Si and co-doping with Si-P significantly alters the bonding arrangement of the atoms surrounding the graphene sheet. Additionally, the surface of the graphene material had a high concentration of electrons in both Si doping and Si-P co-doping, based on electron population analysis. The HOMO–LUMO gap of graphene sheets was found to decrease in the following order: pristine graphene sheet > Si-doped graphene sheet > Si-P co-doped graphene sheet. Furthermore, a TD-DFT study revealed that the absorption wavelength of Si and Si-P co-doped graphene systems had a greater shift to a lower range compared to pristine graphene. The order of decreasing absorption wavelength is Si-P co-doped graphene, Si doped graphene, and pristine graphene. These materials are suggested to have a high potential for photodetector applications due to their broad absorption range.
