Single-Layer Tl2O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility

Yandong Ma; Agnieszka Kuc; Thomas Heine

doi:10.1021/jacs.7b06296

Single-Layer Tl₂O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility

Yandong Ma, Agnieszka Kuc, Thomas Heine

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

66 Citations (Scopus)

Abstract

The first metal-shrouded two-dimensional semiconductor, single-layer Tl₂O, is discussed from first principles. It is thermally and dynamically stable, has a low cleavage energy calling for exfoliation from layered Tl₂O bulk, and has a very small interface mismatch compared to (001) Tl metal. Single-layer Tl₂O exhibits a direct bandgap of 1.56 eV and a very high charge carrier mobility of 4.3 × 10³ cm² V^-1 s^-1. The metal-shrouded 2D semiconductor promises interesting applications in 2D electronics. An intriguing layer-thickness-dependent direct-to-indirect bandgap transition is observed, and contrary to early literature, the bulk is also a semiconductor.

Original language	English
Pages (from-to)	11694-11697
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	139
Issue number	34
DOIs	https://doi.org/10.1021/jacs.7b06296
Publication status	Published - 2017 Aug 30

Bibliographical note

Funding Information:
Financial support by the Deutsche Forschungsgemeinschaft FLAG-ERA (HE 3543/27-1) and computer time at ZIH Dresden are gratefully acknowledged. We thank Prof. Udo Schwingenschlögl and Dr. Vladimir Bač ́ for inspiring discussions. We thank Dr. M. Franchini for help on Bader calculations.

Publisher Copyright:
© 2017 American Chemical Society.

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

Access to Document

10.1021/jacs.7b06296

Cite this

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title = "Single-Layer Tl2O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility",

abstract = "The first metal-shrouded two-dimensional semiconductor, single-layer Tl2O, is discussed from first principles. It is thermally and dynamically stable, has a low cleavage energy calling for exfoliation from layered Tl2O bulk, and has a very small interface mismatch compared to (001) Tl metal. Single-layer Tl2O exhibits a direct bandgap of 1.56 eV and a very high charge carrier mobility of 4.3 × 103 cm2 V-1 s-1. The metal-shrouded 2D semiconductor promises interesting applications in 2D electronics. An intriguing layer-thickness-dependent direct-to-indirect bandgap transition is observed, and contrary to early literature, the bulk is also a semiconductor.",

author = "Yandong Ma and Agnieszka Kuc and Thomas Heine",

note = "Funding Information: Financial support by the Deutsche Forschungsgemeinschaft FLAG-ERA (HE 3543/27-1) and computer time at ZIH Dresden are gratefully acknowledged. We thank Prof. Udo Schwingenschl{\"o}gl and Dr. Vladimir Ba{\v c}{\' } for inspiring discussions. We thank Dr. M. Franchini for help on Bader calculations. Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

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AU - Heine, Thomas

N1 - Funding Information: Financial support by the Deutsche Forschungsgemeinschaft FLAG-ERA (HE 3543/27-1) and computer time at ZIH Dresden are gratefully acknowledged. We thank Prof. Udo Schwingenschlögl and Dr. Vladimir Bač ́ for inspiring discussions. We thank Dr. M. Franchini for help on Bader calculations. Publisher Copyright: © 2017 American Chemical Society.

PY - 2017/8/30

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AB - The first metal-shrouded two-dimensional semiconductor, single-layer Tl2O, is discussed from first principles. It is thermally and dynamically stable, has a low cleavage energy calling for exfoliation from layered Tl2O bulk, and has a very small interface mismatch compared to (001) Tl metal. Single-layer Tl2O exhibits a direct bandgap of 1.56 eV and a very high charge carrier mobility of 4.3 × 103 cm2 V-1 s-1. The metal-shrouded 2D semiconductor promises interesting applications in 2D electronics. An intriguing layer-thickness-dependent direct-to-indirect bandgap transition is observed, and contrary to early literature, the bulk is also a semiconductor.

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