Modulation in structural and electronic properties of 2D Ga2O3 by chemical passivation

Wide-bandgap semiconductor beta-Ga(2)O(3)with fascinating optical-electrical characteristics and low-cost processed fabrication has gain wide attention. Recently, exfoliated quasi two-dimensional (2D) Ga(2)O(3)with excellent properties has received both experimental and theoretical attention. However, the stability of 2D Ga(2)O(3)is reduced by the abrupt absence of interlayer interactions, and the possibility of p-type conduction for 2D Ga(2)O(3)is not clear up to now. Herein, we investigated atom-passivated 2D Ga(2)O(3)using first-principles, the atomic configurations, formation energies, and electronic structures were calculated and examined. The results indicate that the dangling bonds on the surfaces are effectively passivated and the stability is elevated for hydrofluorinated Ga2O3, which possesses a wide direct bandgap (5.547 eV) and ultra-high carrier mobility (similar to 10(3)cm(2)V(-1)s(-1)). The acoustic phonon-limited mobility mu reveals the potential of bipolar transport property (mu(eb)/mu(hb)is similar to 2.45) for 2D Ga(2)O(3)along thebdirection. Furthermore, layer-dependent properties of hydrofluorinated 2D Ga(2)O(3)were discussed. Our study offers an effective approach to modify the stability and electronic properties of 2D Ga2O3, and supplies a new strategy to realize p-type conducting Ga2O3.