Two-Dimensional Haeckelite NbS2: A Diamagnetic High-Mobility Semiconductor with Nb4+ Ions

Yandong Ma, Agnieszka Kuc, Yu Jing, Pier Philipsen, Thomas Heine

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28 Citations (Scopus)


In all known Group 5 transition-metal dichalcogenide monolayers (MLs), the metal centers carry a spin, and their ground-state phases are either metallic or semiconducting with indirect band gaps. Here, on grounds of first-principles calculations, we report that the Haeckelite polytypes 1S-NbX2 (X=S, Se, Te) are diamagnetic direct-band-gap semiconductors even though the Nb atoms are in the 4+ oxidation state. In contrast, 1S-VX2 MLs are antiferromagnetically coupled indirect-band-gap semiconductors. The 1S phases are thermodynamically and dynamically stable but of slightly higher energy than their 1H and 1T ML counterparts. 1S-NbX2 MLs are excellent candidates for optoelectronic applications owing to their small band gaps (between 0.5 and 1 eV). Moreover, 1S-NbS2 shows a particularly high hole mobility of 2.68×103 cm2 V−1 s−1, which is significantly higher than that of MoS2 and comparable to that of WSe2.

Original languageEnglish
Pages (from-to)10214-10218
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number34
Publication statusPublished - 2017 Aug 14

Bibliographical note

Funding Information:
Financial support by the Deutsche Forschungsgemeinschaft (DFG, HE 3543/18-1) and FLAG-ERA (HE 3543/27-1) as well as computer time at ZIH Dresden is gratefully acknowledged. We thank Dr. M. Franchini for his help with Bader analysis in ADF-BAND.

Publisher Copyright:
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)


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