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.