Document Type
Article
Publication Date
9-2026
Department
Department of Physics
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
Recommended Citation
Kumar, N.,
Choudhary, M. K.,
SanthiBhushan, B.,
&
Pandey, R.
(2026).
Doping-induced modulation of quantum capacitance and electron transport in the B3O3 monolayer.
Materials Today Communications,
56.
http://doi.org/10.1016/j.mtcomm.2026.115987
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p2/2979
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Version
Publisher's PDF
Publisher's Statement
© 2026 The Authors. Published by Elsevier Ltd. Publisher’s version of record: 10.1016/j.mtcomm.2026.115987