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

Research output: Contribution to journalArticle

Abstract

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
Volume100
Issue number8
DOIs
Publication statusPublished - 2019 Aug 12

Fingerprint

Adatoms
adatoms
Transition metals
Hydrogen
transition metals
Doping (additives)
hydrogen
hydrogen atoms
interstitials
electronics
Atoms
Electrons
tellurides
electrons
selenides
optoelectronic devices
sulfides
conduction bands
Nanosheets
Energy barriers

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "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.",
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Stability, efficiency, and mechanism of n -type doping by hydrogen adatoms in two-dimensional transition metal dichalcogenides. / Oh, Sehoon; Lim, June Yeong; Im, Seongil; Choi, Hyoung Joon.

In: Physical Review B, Vol. 100, No. 8, 085416, 12.08.2019.

Research output: Contribution to journalArticle

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