Improved carrier doping strategy of monolayer MoS2 through two-dimensional solid electrolyte of YBr3

Doping is an effective strategy to modulate the electronic states of a semiconductor and improve its relevant device performance. Here, we propose a realistic monolayer two-dimensional solid electrolyte material of YBr3 to implement the carrier doping on monolayer MoS2. The stabilities, the carrier doping effect, and the electronic structures of Li-, Na-, K-, Ca-, and F-doped monolayer MoS2 through YBr3 based on the MoS2/YBr3 heterostructure have been explored by utilizing first-principles calculations. The insertion of the YBr3 layer improves the stabilities and the carrier doping effect in making monolayer MoS2 as an n-type or p-type semiconductor by looking into the binding energies and the electronic structures. More significantly, no deep impurity energy bands are introduced within the band gap of MoS2. In addition, the work function of MoS2 can be manipulated in the range from 3.59 eV to 6.58 eV due to the charge transfer and the charge redistribution caused by doping. These findings provide an effective and promising route to achieve both n- and p-type doping of monolayer MoS2.