Bandgap Modification and Investigation of Effective Mass and Mobility of Monolayer MoS₂ with Substitutional Phosphorous Doping

Ongoing research on monolayer transition metal dichalcogenides has positioned them as one of the most highly sought-after materials in cutting-edge scientific exploration. The effects of phosphorus doping on the electronic properties of monolayer molybdenum disulfide (MoS<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>), focusing on its band structure, effective mass, and carrier mobility across various doping concentrations is explored in this investigation. Using first principle calculation, we Observed that phosphorus doping progressively reduces the bandgap of MoS<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>, offering a tunable semiconductor behavior. The effective mass of both electrons and holes was found to change nonlinearly with increased doping, directly influencing the charge transport characteristics. Additionally, we calculated the carrier mobility and identified optimal doping levels that enhance mobility. These results provide critical insights into the potential of phosphorus-doped MoS<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> for future nanoelectronic devices and open avenues for further exploration of its tunable properties.