About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
First-Principles Investigation of Configurational Disorder Effects on Electronic and Thermal Transport in Multi-Transition-Metal MXenes |
| Author(s) |
Nurul Ahad Akil, Ning Zhang |
| On-Site Speaker (Planned) |
Nurul Ahad Akil |
| Abstract Scope |
MXenes containing multiple transition-metal elements offer exceptional compositional flexibility for tailoring electronic and thermal properties. However, the fundamental relationship between configurational disorder, local atomic environments, and transport behavior remains poorly understood. In this work, density functional theory (DFT) calculations were performed to systematically investigate how different atomic configurations influence the electronic structure and lattice thermal conductivity of multi-transition-metal MXenes. The results show that configurational disorder alters orbital hybridization and crystal-field splitting of transition-metal d orbitals, leading to significant variations in the electronic band structure and band gap. Simultaneously, disorder enhances mass and force-constant fluctuations, reducing phonon group velocities, increasing phonon scattering, and suppressing lattice thermal conductivity. These findings demonstrate that configurational disorder is not merely a consequence of compositional complexity but an effective design parameter for engineering the electronic and thermal performance of MXenes, providing fundamental guidance for the discovery of next-generation semiconducting and thermoelectric materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Electronic Materials, Modeling and Simulation |