Assessment of mechanical and electronics properties of XO2 monolayer materials using first-principles method

https://doi.org/10.31130/ud-jst.2025.004

Abstract: 236 | PDF: 135

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Author

  • Tran The Quang
    Thai Binh University, Vietnam
    Nguyen Hoang Linh
    Changwon National University, Republic of Korea; Korea Institute of Ceramic Engineering and Technology, Republic of Korea
    Dinh The Hung
    Phenikaa School of Engineering, Phenikaa University, Vietnam
    Do Van Truong
    School of Mechanical Engineering, Hanoi University of Science and Technology, Vietnam
    To Toan Thang
    School of Mechanical Engineering, Hanoi University of Science and Technology, Vietnam
    Le Nhat Bang
    Thai Binh University, Vietnam

Keywords:

Mechanical properties
Energy band structure
GeO2 monolayer
SnO2 monolayer
Frist-principles

Abstract

In this paper, a comprehensive assessment of the mechanical and electronic properties of XO2 monolayer structures (X is Ge or Sn) is conducted through first-principles calculations. The results of the dynamic and static analysis confirm the feasibility of the material structure. Both GeO2 and SnO2 demonstrate mechanical flexibility, where GeO2 has a tensile stress of 16.15 N/m and SnO2 reaches 12.90 N/m. In the equilibrium state, both materials exhibit indirect semiconductor properties with large energy band gaps. Under biaxial strains, the energy band gaps of both structures decrease linearly up to 80%. The research results not only elucidate the correlation between strain and electronic properties but also highlight the potential applications of XO2 monolayer structures. These findings provide a scientific basis for optimizing the performance of devices in the future.

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Published

May 31, 2025
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How to Cite
Quang, T. T., N. H. Linh, Đinh T. Hưng, Đỗ V. Trường, T. T. Thắng, and L. N. Bằng. “Assessment of Mechanical and Electronics Properties of XO2 Monolayer Materials Using First-Principles Method”. The University of Danang - Journal of Science and Technology, vol. 23, no. 5A, May 2025, pp. 7-12, doi:10.31130/ud-jst.2025.004.

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