About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Band Gap Modulation in Bilayer Graphene via Site-selective Monolayer Doping |
| Author(s) |
Jagrity Chaudhary, Rasika Jayarathna, Ahmed Al-Ostaz, Sasan Nouranian, Samrat Choudhury |
| On-Site Speaker (Planned) |
Jagrity Chaudhary |
| Abstract Scope |
This study explores band gap engineering in AB-stacked bilayer graphene (BLG) systems through strategic heteroatom doping with nitrogen (N), boron (B), silicon (Si), phosphorus (P), sulfur (S) and vacancy defects. Dopants and defects are precisely introduced at two distinct substitutional sites: (ABI) directly above an atom in the undoped layer, and (ABII) above the hexagonal center of the opposing layer. By systematically varying dopant densities and spatial separations, we uncover critical insights into the electronic band structure, particularly the emergence of tunable band gaps and mid-gap states. Our results reveal that monolayer doping, dopant position and interlayer interaction significantly influence electronic symmetry breaking, contributing to tailored electronic characteristics in BLG. A machine learning model, trained on Density Functional Theory (DFT) derived data helped to link band gaps with geometric and chemical descriptors. This hybrid approach advances rational design of doped bilayer 2D materials for nanoelectronic and optoelectronic applications. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Electronic Materials, Machine Learning |