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Tuning the structural, electronic, and transport properties of ferroelectric-zinc blende phase Ga2O3 monolayer by Si dopant and biaxial strain
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DOI：10.1016/j.mseb.2026.119405.png)
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Abstract
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Two-dimensional (2D) materials have emerged with extensive applications in flexible optoelectronic devices. Recently, the 2D Ga2O3 crystal structure with ferroelectric-zinc blende (FZB-Ga2O3) phase structure was predicted, while further studies of the electronic properties and carrier mobilities are absent. In this work, the structural stabilities, strain-modified band structures and carrier transports of Si-doped FZB-Ga2O3 monolayer are investigated using Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functionals alongside deformation potential theory. Si-doped FZB-Ga2O3 monolayer exhibits the effective n-type doping behavior, where the bandgaps increase from 1.43 to 1.60 eV by PBE and 3.58 to 3.63 eV by HSE. Applying -6% compressive to 6% tensile biaxial strains, the bandgaps decrease dramatically of similar to 1.4 eV, which are corroborated by the rapid upward shifts of the VBM dominated by pi bonding of O-2p, Si-3p, and Ga-3d orbitals compared to the CBM consisted by sigma* anti-bonding states derived from hybridized Ga-4 s, Ga-4p, Si-3 s, and O-2p orbitals. With strain modulations, the mu(ex) alters from 655.21 to 929.43 cm(2)V(-1) s(-1), while the mu(ey) changes from 703.48 to 1037.29 cm(2)V(-1) s(-1). The highest mu(ex) and mu(ey) occurring at 4% tensile strain within +/- 6 strain modulations can be ascribed to the weaker quantum confinement effect. Moreover, the anisotropy is within the range between 1.07 and 1.21, indicating a strong isotropy of electron mobility in Si-doped FZB-Ga2O3 monolayer due to its high structure symmetries, instead of the pronounced anisotropy in beta-Ga2O3. Therefore, the exceptional stability, strain-tunable electronic property and robust isotropy of electron mobility in Si-doped FZB-Ga2O3 monolayer underscore its strong potential for nanoscale optoelectronic devices.
Keywords:
First-principles calculations
FZB-Ga2O3 monolayer
Biaxial strain
Electronic structure
Transport properties
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