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Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study

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Abstract

Density functional theory (DFT) has been used to study the structure and electronic properties of boron-doped armchair germanene nanoribbons materials. The doped configurations are all stable in the electric field by the σ bond and the π bond. The doped structures can be semi-conductive or semi-metallic depending on the doping substitution positions. The doping configuration B:Ge = 1:1 proved to be superior and stable in the electric field, and the doping changed this structure to become planar. With three different directions of electric field, the horizontal electric field has the most influence on the geometric structure, multi-orbit hybridization as well as the spatial charge distribution of the doped systems. The magnetization of the systems changes with the changing direction of an electric field, anti-ferromagnetic structures are found in meta-configuration and ortho-configuration with longitudinal electric fields, and 1–1 configuration with perpendicular electric fields and horizontal electric fields. The ortho-configuration with an electric field of 0.5 V/m with an extended band gap of 0.69 eV is perfectly applicable in room-temperature field-effect transistors; other configurations have potential in nanoscale applications.

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Acknowledgements

This research used resources of the high-performance computer cluster (HPCC) at Thu Dau Mot University (TDMU), Binh Duong Province, Vietnam.

Funding

This research is funded by Thu Dau Mot University under grant number DT.21.2.045.

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Authors and Affiliations

  1. Institute of Applied Technology, Thu Dau Mot University, Thu Dau Mot City, 820000, Vietnam

    Hoang Van Ngoc

  2. Nam Dinh Teacher Training’s College, Nam Dinh City, 420000, Vietnam

    Trieu Quynh Trang

  3. Thai Nguyen University of Education, Thai Nguyen City, 24000, Vietnam

    Chu Viet Ha

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  1. Hoang Van Ngoc
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  3. Chu Viet Ha
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Hoang Van Ngoc, Trieu Quynh Trang: conceptualization, methodology, software, investigation, and formal analysis. Hoang Van Ngoc, Chu Viet Ha: methodology, review, editing, and writing.

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Correspondence to Hoang Van Ngoc.

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Van Ngoc, H., Trang, T.Q. & Ha, C.V. Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study. J Mol Model 29, 20 (2023). https://doi.org/10.1007/s00894-022-05430-2

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