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Doping MoS$_2$ with Re is known to alter the electronic, structural, andtribological properties. Re-doped MoS$_2$ has been previously mainly studied inmonolayer or few-layer form, but can also be relevant for applications inmany-layer or bulk form. In this work, we use density functional theory toexplore the structure, phase stability, and Raman spectrum of bulk Re-dopedMoS$_2$. We consider the possibility of the Re dopant existing at differentlocations and provide experimentally distinguishable characteristics of themost likely sites: Mo-substitution and tetrahedral (t-) intercalation. Wedemonstrate and benchmark a general approach to calculate Raman spectra ofdoped materials with metallic densities of states by using atomic Raman tensorsfrom the pristine material. Applying this method to the metallic Re-dopedstructures, we find characteristic shifts in the Raman-active peaks dependingon Re dopant position: redshifts in both A$_{\rm 1g}$ and E$_{\rm 2g}^1$ peaksin the t-intercalated case versus a redshift for A$_{\rm 1g}$ and blueshift(sometimes accompanied by a smaller redshifted peak) for E$_{\rm 2g}^1$ peaksin the Mo-substituted case, which can be used to identify the dopant sites inexperimental samples. We analyze the interactions giving rise to these shifts.

Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS$_2$ from First Principles