| Single-Layer MgPSe3: Predicted Two-Dimensional Nano Materials |
| Paper ID : 1608-ICNS |
| Authors: |
|
Zabiollah Mahdavifar *, Fazel Shojaei Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran |
| Abstract: |
| On the basis of first-principles calculations, we discuss a new class of two-dimensional materials— MgPSe3 nanocomposite monolayers. Based on our calculations, it can be seen that the monolayers are dynamically, mechanically and thermodynamically stable and have very small cleavage energies of ~17.24 meV/Å2, suggesting their exfoliation is experimentally feasible. The monolayers are direct-gap semiconductors with practically the same moderate band gaps of 2.95 eV. Their moderate band gaps indicate the proposed MgPSe3 nanocomposite monolayers hold significant promise for application in semiconductor materials. |
| Keywords: |
| 2D-Materials, DFT, Direct band gap, Exfoliation energy |
| Status : Abstract Accepted (Poster Presentation) |