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This study employs first-principles calculations based on density functional theory to investigate the regulation of biaxial strain on the electronic structure and transport properties of single-hydrogen-vacancy germanane. The results reveal that introducing single-hydrogen-vacancy defect states not only induces p-type doping-like effects in germanane but also triggers a transition from non-magnetic to ferromagnetic states. Under -3% to 3% biaxial strain, both the structural parameters (bond length, bond angle, and corrugation height) and bandgap of single-hydrogen-vacancy germanane exhibit linear variations with strain. The p-type doping-like effect disappears at ε=0.75%, while an n-type doping-like effect emerges when strain increases to ε=2.5%. Mechanistic analysis reveals that biaxial strain primarily modulates the energies of the Fermi level, valence band maximum, and conduction band minimum, causing the defect states to shift their relative positions and transform into acceptor or donor levels. This evolution ultimately generates doping effect variations regulated by biaxial strain. Transport property calculations further demonstrate that the isotropic I-V characteristics and electron effective mass of single-hydrogen-vacancy germanane can be linearly controlled by biaxial strain, leading to corresponding changes in electron mobility. At ε=3%, the electrical conductivity and electron mobility of single-hydrogen-vacancy germanane increase significantly to 3660 S/cm and 24252 cm2/(V·s), respectively.
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Keywords:
- strain /
- single hydrogen vacancy /
- electronic structure /
- transport properties
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