Quantum Capacitance Enhancement of AlN Nanoribbon Via Transition Metal Doping: Density Functional Study

Document Type : Original Article

Authors

Department of Solid-State Physics, Faculty of Physics, K. N. Toosi University of Technology, Tehran, Iran

10.22075/ppam.2025.39297.1176

Abstract

First-principles density-functional calculations are used to explore the influence of transition-metal dopants (Sc, Ti, V, Mn, Fe, Co) on the electronic structure, stability and quantum capacitance (QC) of zig-zag AlN nanoribbons. Substitutional doping at either the edge or center of the ribbon is found to introduce mid-gap states that markedly increase the density of states near the Fermi level, yielding up to a 40-fold enhancement in QC related to the pristine lattice. Vanadium-doped configurations possess the highest cohesive energy (−5.85 eV per atom) and the largest surface-charge density (40 µC cm⁻² at +0.6 V vs −0.6 V), identifying them as optimal anode materials. Conversely, cobalt-rich ribbons deliver superior cathodic capacity, whereas Mn-doped systems exhibit almost symmetric charge storage. Phonon spectra confirm dynamic stability for all considered dopants. The results provide quantitative design rules for tailoring of AlN nanoribbons as high-rate, high-capacity electrodes in advanced supercapacitors.

Keywords

Main Subjects

© 2026 The Author(s). Progress in Physics of Applied Materials published by Semnan University Press. This is an open access article under the CC-BY 4.0 license. (https://creativecommons.org/licenses/by/4.0/)

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Progress in Physics of Applied Materials
Volume 6, Issue 3 - Serial Number 12
In Progress
October 2026
Pages 217-227

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History

  • Receive Date: 07 October 2025
  • Revise Date: 25 December 2025
  • Accept Date: 28 December 2025

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