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Electronic and optical properties of P-substituted tellurene nanoribbons: first principles study

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Abstract

We propose a quasi-one-dimensional P-substituted tellurene nanoribbon (TeNR) (with sizes ranging from 7 to 5 Å) based on a β-Te monolayer configuration using the first principles of density functional theory (DFT) calculations. This system appears to have outstanding electronic and optical properties as revealed by its energy band structure, density of state (DOS), and optical spectrum. P-substituted TeNR has lower formation energy than that of pristine TeNR, indicating that it is more stable than the pristine TeNR. In the presence or absence of the spin–orbit coupling (SOC), P-substituted TeNRs were semiconductors and their direct bandgaps decrease with increasing bandwidth. The DOS and projected DOS are mainly derived from the contributions of the p orbital electrons of Te and P atoms. The dielectric functions of P-substituted TeNRs exhibited optical anisotropy. The absorption spectrum is selective for the incident light energy, and an absorption peaks in the visible and ultraviolet regions indicate that P-substituted n-TeNRs could not only harvest considerable visible light but also capture ultraviolet light, and the peaks also have a trend of red-shift. These findings on quasi-one-dimensional Te nanostructures effectively extend the realm of group VI elements.

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Acknowledgements

The authors would like to acknowledge support from the Teaching Reform of the Steering Committee of Electronic Information Specialty of the Chinese Ministry of Education (Grant No. 2020-YB-23) and Teaching Research of Higher Education in Henan Province (Grant No. 2019SJGLX379, 2021SJGLX484).

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Authors and Affiliations

  1. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061, China

    Yuling Song & Xiaoyu Huang

  2. Henan Province Engineering Research Center for Radio Frequency Front End and Antenna of Millimeter Wave Wireless Communication System, Nanyang, 473061, China

    Yuling Song & Daobang Lu

  3. College of Mechanical and Electronic Engineering, Nanyang Normal University, Nanyang, 473061, China

    Daobang Lu

  4. Henan International Joint Laboratory of MXene Materials Microstructure, Nanyang Normal University, Nanyang, 473061, China

    Xiaoyu Huang

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  1. Yuling Song
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Yuling Song: collected references, calculated and analyzed data, conceived and designed paper layouts, and drafted manuscripts. Daobang Lu: supervised the work and presided over the analysis and revision of the manuscript. Xiaoyu Huang: presided over the analysis and revised the manuscript.

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Correspondence to Daobang Lu.

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Song, Y., Lu, D. & Huang, X. Electronic and optical properties of P-substituted tellurene nanoribbons: first principles study. J Nanopart Res 24, 231 (2022). https://doi.org/10.1007/s11051-022-05614-0

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