title: Novel band structures in silicene on monolayer zinc sulfide substrate.
abstract: Opening a sizable band gap in the zero-gap silicene without lowering the carrier mobility is a key issue for its application in nanoelectronics. Based on ﬁrst-principles calculations, we find that the interaction energies are in the range of -0.09‒0.3 eV per Si atom, indicating a weak interaction between silicene and ZnS monolayer and the ABZn stacking is the most stable pattern. The band gap of silicene can be effectively tuned ranging from 0.025 to 1.05 eV in silicene and ZnS heterobilayer (Si/ZnS HBL). An unexpected indirect-direct band gap crossover is also observed in HBLs, dependent on the stacking pattern, interlayer spacing and external strain effects on silicene. Interestingly, the characteristics of Dirac cone with a nearly linear band dispersion relation of silicene can be preserved in the ABS pattern which is a metastable state, accompanied by a small electron effective mass and thus the carrier mobility is expected not to degrade much. These provide a possible way to design effective FETs out of silicene on a ZnS monolayer.
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan, Shandong,250022, People's Republic of China.
authors.forename: Sheng-shi
authors.initials: SS
authors.lastname: Li
authors.forename: Chang-wen
authors.initials: CW
authors.lastname: Zhang
authors.forename: Shi-shen
authors.initials: SS
authors.lastname: Yan
authors.forename: Shu-jun
authors.initials: SJ
authors.lastname: Hu
authors.forename: Wei-xiao
authors.initials: WX
authors.lastname: Ji
authors.forename: Pei-ji
authors.initials: PJ
authors.lastname: Wang
authors.forename: Ping
authors.initials: P
authors.lastname: Li