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Mono- and few-layer transition-metal dichalcogenides (TMDCs) provideopportunities for ideal two-dimensional semiconductors for electronic andoptoelectronic devices. For electronic devices on TMDCs, it is essential toincorporate n- and/or p-type dopants which are stable in positions afterpatterned doping. Here we investigate hydrogen doping for TMDC (MX2 with M =Mo, W and X = S, Se, Te) nanosheets by first-principles calculations to addressdiffusion and doping properties. We find that adsorbed hydrogen atoms in TMDCsare energetically most stable at the interstitial site right on the Mo or Wplane and have substantial energy barriers against diffusion that increase inthe order of sulfides, selenides, and tellurides. Located at the most stableinterstitial site on the Mo or W plane, the hydrogen atoms produce electrons inthe conduction bands in the extremely high rate of one electron per hydrogenatom, without any defect state inside the band gap remarkably. We analyze thechemical bonding character around the dopant and the mechanism for such highefficiency of electron doping. We also consider properties of hydrogenmolecules and Te vacancies for comparison. Our work shows that hydrogen dopingis the promising pathway to development of highly integrated electronic deviceson TMDCs

Stability, efficiency, and mechanism of n-type doping by hydrogen adatoms in two-dimensional transition metal dichalcogenides