Computational Guide to Optimize Electric Conductance in MoS2 Films

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Alireza Ghasemifard - , Chair of Theoretical Chemistry, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Center for Advanced Systems Understanding (CASUS) (Author)
  • Agnieszka B. Kuc - , Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Center for Advanced Systems Understanding (CASUS) (Author)
  • Thomas Heine - , Chair of Theoretical Chemistry, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Center for Advanced Systems Understanding (CASUS), Yonsei University (Author)

Abstract

Molybdenum disulfide (MoS2) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid-phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer flakes of MoS2 or other transition-metal dichalcogenides (TMDCs), exhibiting variations in the flake size, geometry, edge terminations, and overlapping areas. Electronic conductivity of such films is thus determined by two contributions: the intraflake conductivity, reflecting the value of each single layer, and charge transport across these overlapping flakes. Employing first-principles simulations, we investigate the influence of various edge terminations and the overlap between flakes on the charge transport in MoS2 film models. We identify characteristic electronic edge states originating from the edge atoms and their chemical environment, which resemble donor and acceptor states of doped semiconductors. This makes either electrons or holes to majority carriers and enables selective control over the dominant charge carrier type (n-type or p-type). Compared to pristine nanosheets, overlapping flakes exhibit lower overall conductance. In the best-performing hexagonal flakes occurring in Mo-rich environments, the conductance is reduced by 18% compared to the pristine layer, while the drop by 46% and 58% is predicted for truncated triangular and triangular flakes, respectively, in S-rich environments. An overlap of 6.5 nm is sufficient to achieve the highest possible interflake conductance. These findings allow for rational optimization of experimental conditions for the preparation of MoS2 and other TMDC semiconducting thin films.

Details

Original languageEnglish
Pages (from-to)39595-39604
Number of pages10
JournalACS Applied Materials and Interfaces
Volume17
Issue number27
Publication statusPublished - 9 Jul 2025
Peer-reviewedYes

External IDs

PubMed 40556495

Keywords

ASJC Scopus subject areas

Keywords

  • 2D platelets, DFT, electric conductance, MoS, thin films, transport calculations