AUTHOR=Garcés E. , Salas O. , Magaña L. F. 

TITLE=Optical Absorption and Reflectivity of Four 2D Materials: MoS2, MoP2, NbS2, and NbP2

JOURNAL=Frontiers in Materials

VOLUME=8

YEAR=2021

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2021.720768

DOI=10.3389/fmats.2021.720768

ISSN=2296-8016

ABSTRACT=<p>We calculated the energy band structure and the optical absorption and reflectivity for each of the ultrathin 2D hexagonal materials MoS<sub>2</sub>, MoP<sub>2</sub>, NbS<sub>2</sub>, and NbP<sub>2</sub>. 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<sub>2</sub> 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<sub>2</sub>, NbP<sub>2</sub>, and NbS<sub>2</sub>, are far more prominent concerning MoS<sub>2</sub>. 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.</p>