화학공학소재연구정보센터
Journal of Materials Science, Vol.51, No.9, 4580-4587, 2016
Novel optical properties of MoS2 on monolayer zinc tellurium substrate
The electronic structure and optical properties of the MoS2/ZnTe monolayer have been investigated through first-principles calculations. According to the different atoms' parallelism, we have discussed five interface growth configurations: Te-Mo, Te-S, Hollow, Zn-Mo, and Zn-S systems. It has been shown that the monolayer MoS2/ZnTe exhibits semiconducting behavior and the band gap of MoS2 can be effectively tuned to 1.60 or 1.28 eV in MoS2 and ZnTe heterobilayer. An unexpected direct-indirect band gap transition is also observed, which is dependent on the stacking pattern and interlayer spacing on MoS2. The optical properties of MoS2/ZnTe heterobilayer reflect the phenomenon of red shift. The absorption edge of pure monolayer molybdenum disulfide is 0.8 eV, while the absorption edges of Te-Mo, Te-S, Hollow, Zn-Mo, and Zn-S systems become 0 eV. As a potential material, these provide a possible way to design effective FETs out of MoS2 on a ZnTe monolayer.