Changes in the reflectivity of a lithium niobate crystal decorated with a graphene layer

8th International Congress of Engineering Physics

物理学;工业技术

Salas, O.^1,2 ; Garcés, E.^1 ; Castillo, F.L.^1 ; Magaña, L.F.^2

Escuela Superior de Físico-Matemáticas, Instituto Politécnico Nacional, Avenida Instituto Politécnico Nacional S/N, Edificio 9, Gustavo A. Madero, San Pedro Zacatenco, Ciudad de México

07738, Mexico^1

Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Código Postal, Ciudad de México

01000, Mexico^2

关键词: Adsorption energies;    Graphene layers;    Lithium niobate;    Lithium niobate crystal;    Long range correlations;    Physisorbed;    Van Der Waals interactions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/792/1/012069/pdf
DOI  :  10.1088/1742-6596/792/1/012069

学科分类：工业工程学

来源: IOP

【 摘 要 】

Density functional theory and molecular dynamics were used to study the interaction of a graphene layer with the surface of lithium niobate. The simulations were performed at atmospheric pressure and 300K. We found that the graphene layer is physisorbed with an adsorption energy of -0.8205 eV/C-atom. Subsequently, the optical absorption of the graphene-(lithium niobate) system was calculated and compared with that of graphene solo and lithium niobate alone, respectively. The calculations were performed using the Quantum Espresso code with the GGA approximation and Vdw-DF2 (which includes long-range correlation effects as Van der Waals interactions).