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) |