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

We investigate how the electronic and transport properties of the recently synthesized B 3 O 3 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 analysis of the density of states, magnetic moment, work function, 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 lattice site incorporation. Several configurations introduce a finite magnetic moment and pronounced spin-dependent electronic states, while most of them modify the work function. Li@adsorbed B 3 O 3 monolayer produces the largest exchange splitting, lowest work function and the strongest positive-bias tunneling current among all cases. Furthermore, the pristine B 3 O 3 and N@adsorbed monolayer offer the 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 that useful electronic descriptors are provided for its further exploration in energy-storage and nanoelectronic applications.