About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Two-dimensional Functional Materials with Pentagonal Structure |
Author(s) |
Lei Liu, Immanuella Kankam, Houlong Zhuang |
On-Site Speaker (Planned) |
Lei Liu |
Abstract Scope |
Single-layer pentagonal materials are an emerging family of two-dimensional (2D) materials that could exhibit novel properties. However, the electronic and magnetic properties of binary and ternary pentagonal 2D materials have been rarely studied. Here we apply density functional theory (DFT) to discover 2D functional materials with pentagonal structure. We predict 2D CoS2 through computational exfoliation method. Our DFT calculations show that CoS2 is an antiferromagnetic semiconductor. In order to increase the (super-)exchange interactions between the ions in this binary compound, we explored the ternary 2D pentagonal materials CoAsS, which lack the inversion symmetry. As expected, CoAsS exhibits higher Curie temperature of 95 K and a sizable piezoelectricity. In addition to CoAsS, we reveal 34 ternary 2D pentagonal materials, among which we focus on FeAsS. It is a semiconductor showing strong magnetocrystalline anisotropy and sizable Berry curvature. We expect more theoretical efforts to be spent towards designing 2D functional pentagonal materials. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |