Interfacial interaction of monolayer MX 2 (M=Mo, W; X=S, Se, Te)/SiO 2 interfaces for composite optical fibers

The integration of two dimensional (2D) materials and optical fibers have stimulated advances in functional optoelectronic devices. In this paper, the interface between monolayer transition metal dichalcogenides (TMDs) and SiO 2 is studied by first-principles method. For MX 2 /SiO 2 (M= Mo, W; X= S, Se, Te) interfaces, we found that Si-terminal is easy to form van der Waals interaction with large interlayer spacing as candidate materials. The band gap of interface containing the same SiO 2 terminals decreases as the atomic radius of metal atoms increases. The potential difference of MoS 2 /SiO 2 (M3) is the highest than other selected configurations. The MX 2 materials make the optical absorption of SiO 2 redshift, and the structure containing Mo atom improve the optical absorption intensity of SiO 2 more effectively. The composite of new materials greatly enhances the optical absorption, which provides a theoretical basis for the design of new optoelectronic devices.