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A microscopic control over the origin and dynamics of localised spin centresin lower dimensional solids turns out to be a key factor for next generationspintronics and quantum technologies. With the help of low temperature electronparamagnetic resonance (EPR) measurements, supported by the first-principlescalculations within density functional theory (DFT) formulation, we found theorigin of different high-spin paramagnetic intrinsic charge-centres, Mo3+(4d3)and Mo2+(4d4) present in the nano-crystalline sulfur deficit hexagonalmolybdenum disulfide (2H-MoS_(2-x)), against the established notion of spin-1/2, Mo5+ centres. A critical strain generated in the nano-structured 2H-MoS_(2-x)was found to be very crucial for spin-localization in this layered material.Indeed, computationally effective proposition of the PBE+Uexchange-correlations within DFT including D3-dispersion corrections found tobe more viable than expensive higher rung of exchange-correlation functionals,explored earlier. It is also found that the oxygen vacancy of the reduced oxidephase, embedded in 2H-MoS_(2-x) host lattice, has the longest relaxation times.Moreover, the temperature dependence of spin-lattice relaxation measurementsreveals a direct process for interstitial spin centres and a Raman process forboth sulfur and oxygen vacancy sites. We expect such observation would be avaluable pillar for better understanding of the next generation quantumtechnologies and device applications.

Strain-driven Charge Localisation and Spin Dynamics of Paramagnetic Defects in S-deficit 2H-MoS2 Nanocrystals