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Using state-of-the-art  ab initio  computational methods, the structural, electronic and optical properties of 2H- and 1T′-MoS 2  are investigated upon covalent mono- and bisfunctionalization.

Modulating electronic and optical properties of monolayered MoS2 by covalent mono- and bisfunctionalization

Modulating electronic and optical properties of monolayered MoS₂ by covalent mono- and bisfunctionalization