Interfacial interaction of monolayer MX2 (M=Mo, W; X=S, Se, Te)/SiO2 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 SiO2 is studied by first-principles method. For MX2/SiO2(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 SiO2 terminals decreases as the atomic radius of metal atoms increases. The potential difference of MoS2/SiO2(M3) is the highest than other selected configurations. The MX2 materials make the optical absorption of SiO2 redshift, and the structure containing Mo atom improve the optical absorption intensity of SiO2 more effectively. The composite of new materials greatly enhances the optical absorption, which provides a theoretical basis for the design of new optoelectronic devices.