Intrinsic and extrinsic point defect control is essential to manipulate the electronic properties of two-dimensional semiconductors. However, complex defect chemistry and asymmetry in defect formation usually hinder accurate control of the carrier type and concentration, limiting their practical implementation in electronic and optoelectronic devices. This study presents a systematic first-principles investigation of defect thermodynamics and electronic behavior in monolayer $\mathrm{Zr}{\mathrm{S}}_2$ using density functional theory. Formation energies, charge-state transition levels, and point defect equilibrium concentrations as a function of temperature were evaluated using the hybrid HSE06 functional. Results indicate that sulfur vacancies dominate under Zr-rich conditions, leading to an intrinsic $n$-type conductivity, while sulfur interstitials become thermodynamically stable under S-rich conditions. Additionally, to alleviate the constraint posed by the lack of low-energy acceptor-like intrinsic defects, a group of extrinsic dopants, namely Y, Nb, P, and Cl, were systematically investigated in terms of their incorporation energetics and electronic behavior. Among them, substitutional Y on the Zr site is identified as a promising acceptor dopant owing to its low formation energy and high solubility under S-rich conditions. These results provide atomistic insights and a theoretical rationale for doping control in monolayer $\mathrm{Zr}{\mathrm{S}}_2$, thereby facilitating their implementation in next-generation electronic and optoelectronic devices.

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• Band gap
• Defects
• Interstitials
• Point defects
• 2-dimensional systems
• Monolayer films
• Semiconductors
• Transition metal dichalcogenides
• Transition metals
• Density functional calculations
• First-principles calculations
• Materials modeling