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The metastable 1$T'$ phase of layered transition metal dichalcogenides hasrecently attracted considerable interest due to electronic properties, possibletopological electronic phases and catalytic activity. We report a comprehensivetheoretical investigation of intrinsic point defects in the 1$T'$ crystallinephase of single-layer molybdenum disulfide (1$T'$-MoS$_2$), and providecomparison to the well-studied semiconducting 2$H$ phase. Based on densityfunctional theory calculations, we explore a large number of configurations ofvacancy, adatom and antisite defects and analyse their atomic structure,thermodynamic stability, electronic and magnetic properties. The emergingpicture suggests that, under thermodynamic equilibrium, 1$T'$-MoS$_2$ is moreprone to hosting lattice imperfections than the 2$H$ phase. More specifically,our findings reveal that the S atoms that are closer to the Mo atomic plane arethe most reactive sites. Similarly to the 2$H$ phase, S vacancies and adatomsin 1$T'$-MoS$_2$ are very likely to occur while Mo adatoms and antisites inducelocal magnetic moments. Contrary to the 2$H$ phase, Mo vacancies in1$T'$-MoS$_2$ are expected to be an abundant defect due to the structuralrelaxation that plays a major role in lowering the defect formation energy.Overall, our study predicts that the realization of high-quality flakes of1$T'$-MoS$_2$ should be carried out under very careful laboratory conditionsbut at the same time the facile defects introduction can be exploited to tailorphysical and chemical properties of this polymorph.

Point defects in the 1$T'$ and 2$H$ phases of single-layer MoS$_2$: A comparative first-principles study