Optical Absorption and Reflectivity of Four 2D Materials: MoS2, MoP2, NbS2, and NbP2
Elena Garcés, O. Salas, L. F. Magaña
Abstract
We calculated the energy band structure and the optical absorption and reflectivity for each of the ultrathin 2D hexagonal materials MoS 2 , MoP 2 , NbS 2 , and NbP 2 . Our simulations included density functional theory, generalized gradient approximation (GGA), and the Quantum Espresso code. Other researchers already synthesized the first three materials. We obtained that NbP 2 should be another hexagonal 2D material. In all cases in the infrared and visible ranges, the absorptions present much larger concerning graphene. However, the absorptions for MoP 2 , NbP 2 , and NbS 2 , are far more prominent concerning MoS 2 . In the ultraviolet region, the absorptions are like each other and differ from graphene. In all cases, the reflectivities are similar to each other and vary from graphene.