About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
First-Principles Investigation of 2D Material Interfaces with Metals and Oxides: Effects of Defects on Electronic Structure and Interfacial Properties |
| Author(s) |
Jaedan Ford, Ilias Mylonakos , Paridhi Bisht, Hung Chiu , Santosh KC |
| On-Site Speaker (Planned) |
Santosh KC |
| Abstract Scope |
The integration of two-dimensional (2D) materials with metals and oxides is essential for advancing next-generation electronic and optoelectronic devices. In this study, we employ density functional theory (DFT) to systematically investigate the structural, electronic, and interfacial properties of heterostructures formed between representative 2D materials—including graphene, transition metal dichalcogenides (TMDs), and chalcogenophosphates-and various metals and high-κ oxides. Particular emphasis is placed on the role of defects in modulating electronic behavior. Our calculations reveal that defects can substantially alter interfacial bonding, modulate charge transfer, and introduce localized states within the band gap, thereby impacting band alignment and carrier transport. Furthermore, we examine how interfacial strain and polarization fields couple with defect states to influence the overall electronic response of the heterostructure. These findings offer fundamental insights into defect-engineered interface design and provide strategies to optimize contact resistance, tailor electronic structure, and enhance the performance of 2D material-based devices. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Electronic Materials |