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Theoretical Predition of Two-dimensional SiGeP2 by the Global Optimization Method

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Abstract

The well-developed particle-swarm optimization method together with density functional theory calculations were employed to search lowest-energy geometric structures of two-dimensional (2D) SiGeP2. Two newly found structures (P3m1 and Pmm2) are predicted. The unbiased global search reveals that the two lowest-energy structures are honeycomb lattices with robust dynamical stabilities. A more accurate Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional is used to estimate the band structures of SiGeP2, which indicates that both the structures are semiconductors with indirect band-gap energies 1.80 eV for P3m1 and 1.93 eV for Pmm2, respectively. Using the deformation potential theory, the P3m1-SiGeP2 is predicted to have high electron mobilities (6.4×104 along zigzag direction and 2.9×103 cm2·V−1·s−1 along armchair direction, respectively) and hole electron mobilities (1.0×103 along zigzag direction and 2.5×103 cm2·V−1·s−1 along armchair direction, respectively), which can be comparable with that of phosphorene and show anisotropic character in-plane. In addition, to estimate the elastic limit of SiGeP2, we also calculated the surface tension of SiGeP2 as a function of tensile strain. Our results show that the 2D SiGeP2 may be good candidaticates for applications in nanoelectronic devices.

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Authors and Affiliations

  1. School of Information Engineering, Nanyang Institute of Technology, Nanyang, 473004, China

    Xiao Xue  (薛晓)

  2. School of Mathematics and Physics, Nanyang Institute of Technology, Nanyang, 473004, China

    Jiahui Yu

  3. School of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061, China

    Dawei Zhou & Chunying Pu  (濮春英)

Authors
  1. Xiao Xue  (薛晓)
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  2. Jiahui Yu
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  4. Chunying Pu  (濮春英)
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Correspondence to Chunying Pu  (濮春英).

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Funded by Henan Joint Funds of the National Natural Science Foundation of China (No. U1904179), the National Natural Science Foundation of China (No. 51501093), and the Key Scientific and Technological Project of Technology Department of Henan Province of China (No. 212102210448)

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Xue, X., Yu, J., Zhou, D. et al. Theoretical Predition of Two-dimensional SiGeP2 by the Global Optimization Method. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 38, 1010–1016 (2023). https://doi.org/10.1007/s11595-023-2789-y

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  • DOI: https://doi.org/10.1007/s11595-023-2789-y

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