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Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties

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Abstract

The structural and electronic properties of XC7 (X = B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC7 with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and β-XC7 sheets were found to have good stabilities. The results indicate that g-GeC7 and β-GeC7 sheets, as well as g-SiC7 and β-SiC7 sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For X = B, Al, N, and P, the g- and β-XC7 sheets are predicted to have metallic properties. Our results show that graphene-like XC7 sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices.

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Acknowledgements

The work is supported by Shahid Rajaee Teacher Training University under grant number 3564.

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Authors and Affiliations

  1. Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran, 16788-15811, Iran

    Roya Majidi

  2. Institute of Structural Mechanics, Bauhaus University, 1599423, Weimar, Germany

    Timon Rabczuk

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  1. Roya Majidi
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  2. Timon Rabczuk
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Correspondence to Roya Majidi.

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Majidi, R., Rabczuk, T. Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties. Theor Chem Acc 141, 44 (2022). https://doi.org/10.1007/s00214-022-02906-5

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