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Abstract <p>The tensile strain effect on the mechanical characteristics and electronic band structures of diamanes with different packing types is studied by the density functional theory. Along with defect-free diamanes, the structures with vacancies are considered. The occurrence of a vacancy in the diamane structure decreases the ultimate tensile strength (to 27%) and Young’s modulus (to 10%). Patterns of changes in the band gaps of AA and AB diamanes caused by tensile strain are determined. Diamane structures with vacancies are found to have larger band gaps as compared to the defect-free structures. Moreover, these structures demonstrate greater changes in band gaps in the region of small deformations, which makes their use promising in straintronics applications.</p>

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Mechanical and Electronic Characteristics of AA and AB Diamanes in the Presence of Vacancies

  • 期刊论文

  • 发表日期：

    2026年3月1日

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  • K. S. Grishakov,
  • A. D. Mustafin,
  • K. P. Katin,
  • P. F. Kartsev,
  • M. M. Maslov

摘要

Abstract

The tensile strain effect on the mechanical characteristics and electronic band structures of diamanes with different packing types is studied by the density functional theory. Along with defect-free diamanes, the structures with vacancies are considered. The occurrence of a vacancy in the diamane structure decreases the ultimate tensile strength (to 27%) and Young’s modulus (to 10%). Patterns of changes in the band gaps of AA and AB diamanes caused by tensile strain are determined. Diamane structures with vacancies are found to have larger band gaps as compared to the defect-free structures. Moreover, these structures demonstrate greater changes in band gaps in the region of small deformations, which makes their use promising in straintronics applications.