| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties & Applications
|
| Presentation Title |
Stabilization of a Ferroelectric Phase in Two Dimensional MXene Monolayers |
| Author(s) |
Joshua Young, Mo Li, Olamide Omisakin |
| On-Site Speaker (Planned) |
Joshua Young |
| Abstract Scope |
Two dimensional ferroelectric materials, which display switchable spontaneous electric polarizations at the monolayer limit, are gaining attention as components for ultrathin electronic devices; however, those with out-of-plane polarizations are challenging to find. Recently, an oxygen-functionalized Sc2C MXene (Sc2CO2) was postulated to exhibit such a phase as a metastable state.[1] In this work, we used density functional theory calculations to investigate a series of other M2CX2 materials. First, we found that the ferroelectric phase can be made the most energetically stable state via chemical substitution of Sc with Y and/or O with F. Moreover, the polarization and band gap can be systematically tuned through such substitution. Finally, these properties can also be enhanced by the application of external strain or by alloying. These findings demonstrate that such methods are powerful ways to stabilize and control low dimensional ferroelectric materials.
[1] Chandrasekaran et al., Nano Letters 17 3290 (2017) |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Electronic Materials, Other |