Effects of Strain and Electric Field on Molecular Doping in MoSSe

Recently, synthesized Janus MoSSe monolayers have attracted tremendous attention in science and technology due to their novel properties and promising applications. In this work, we investigate their molecular adsorption-induced structural and electronic properties and tunable doping effects under biaxial strain and external electric field by first-principles calculations. We find an effective n-type or p-type doping in the MoSSe monolayer caused by noncovalent tetrathiafulvalene (TTF) or tetracyanoquinodimethane (TCNQ) molecular adsorption. Moreover, the concentration of doping carrier with respect to the S or Se side also exhibits Janus characteristics because of the electronegativity difference between S and Se atoms and the intrinsic dipole moment in the MoSSe monolayer. In particular, this n-type or p-type molecular doping effect can be flexibly tuned by biaxial strain or under external electric field. By analyzing the valence band maximum (VBM) and conduction band minimum (CBM) in the band structure of MoSSe/TTF under strain, the strain-tunable band gap of MoSSe and the n-type molecular doping effect is revealed. Further explanation of charge transfer between TTF or TCNQ and the MoSSe monolayer by an equivalent capacitor model shows that the superimposition of external electric field and molecular adsorption-induced internal electric field plays a crucial role in achieving a controllable doping concentration in the MoSSe monolayer.