Single-Layer MgPSe3: Predicted Two-Dimensional Nano Materials
Paper ID : 1608-ICNS
Zabiollah Mahdavifar *, Fazel Shojaei
Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
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.
2D-Materials, DFT, Direct band gap, Exfoliation energy
Status : Abstract Accepted (Poster Presentation)