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

Ma Y, Kuc A, Jing Y, Philipsen P, Heine T (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Angewandte Chemie International Edition Wiley

Book Volume: 56

Pages Range: 10214-10218

Journal Issue: 34

DOI: 10.1002/anie.201702450

Abstract

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.

Involved external institutions

Universität Leipzig DE Germany (DE) Software for Chemistry & Materials B.V. NL Netherlands (NL)

How to cite

APA:

Ma, Y., Kuc, A., Jing, Y., Philipsen, P., & Heine, T. (2017). Two-Dimensional Haeckelite NbS2: A Diamagnetic High-Mobility Semiconductor with Nb4+ Ions. Angewandte Chemie International Edition, 56(34), 10214-10218. https://doi.org/10.1002/anie.201702450

MLA:

Ma, Yandong, et al. "Two-Dimensional Haeckelite NbS2: A Diamagnetic High-Mobility Semiconductor with Nb4+ Ions." Angewandte Chemie International Edition 56.34 (2017): 10214-10218.

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