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

Sehoon Oh, June Yeong Lim, Seongil Im, Hyoung Joon Choi

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11 Citations (Scopus)


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

Original languageEnglish
Article number085416
JournalPhysical Review B
Issue number8
Publication statusPublished - 2019 Aug 12

Bibliographical note

Funding Information:
This work was supported by the NRF of Korea (Grant No. 2011–0018306). J.Y.L. and S.I. acknowledge financial support from NRF of Korea (Grants No. 2017R1A2A1A05001278 and No. 2017R1A5A1014862). Computational resources have been provided by KISTI Supercomputing Center (Project No. KSC-2016-C3-0006).

Publisher Copyright:
© 2019 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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