Doping-induced modulation of quantum capacitance and electron transport in the B3O3 monolayer

Document Type

Article

Publication Date

9-1-2026

Abstract

We investigate how the electronic and transport properties of the recently synthesized B3O3 monolayer are modified through substitutional and adsorbed functionalization with second-row elements of the periodic table, including Li, C, N, and F. Using density functional theory, we analyze the density of states, magnetic moments, work functions, quantum capacitance and current-voltage characteristics of the functionalized monolayer. The results show a strong dependence on both the nature of the functionalizing atom and its lattice incorporation site. Several configurations introduce a finite magnetic moment and pronounced spin-dependent electronic states, while most of them modify the work function. The Li@adsorbed B3O3 monolayer produces the largest exchange splitting, lowest work function and the strongest positive-bias tunneling current among all cases. Furthermore, the pristine B3O3 and N@adsorbed monolayer exhibit the two highest peak quantum capacitances. These trends are inverse and demonstrate that the charge-storage and electron-injection properties of B₃O₃ can be independently tuned by atomic functionalization and provide useful electronic descriptors for further exploration in energy-storage and nanoelectronic applications.

Publication Title

Materials Today Communications

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