Defective aluminum nitride monolayer as electrode material for supercapacitor applications: a DFT study
https://doi.org/10.17586/2220-8054-2025-16-6-763-769
Abstract
This paper analyzes the quantum capacitance properties of aluminum nitride nanosheets (AlNNS) with defects focusing on their potential use in supercapacitors. We validated the structural stability of the primitive cell through cohesive energy calculations and phonon spectrum analysis. Our findings indicate that monolayers containing aluminum (Al), nitrogen (N), or with Al–N deficiencies exhibit p-type/n-type or wide bandgap semiconducting state. Calculations of defect formation energy indicate that N-deficient AlNNS is the least favorable option. The presence of under-coordinated atoms near the defect leads to the emergence of new impurity state in the forbidden energy bad gap region. This prompted us for a detailed examination of their quantum capacitance, which is heavily influenced by the density of states around the Fermi energy. Our study reveals that Al-deficient AlNNS achieves a maximum quantum capacitance (CQMax) of 690 µF/cm2 in the positively biased region, making it a suitable candidate for anodic material in supercapacitor applications. In comparison, the nitrogen-deficient AlNNS reaches a CQMax of 313 µF/cm2 and a maximum surface charge capacity (QMax) of −91 µC/cm2 , highlighting its potential as a cathodic material. The Al-N-deficient AlNNS shows intermediate behavior with prominent quantum capacitance peaks in both biased regions, offering additional flexibility for potential applications.
Keywords
density functional theory,
band structure,
aluminium nitride nanosheet,
quantum capacitance,
surface charge
Supporting agencies: No external funding or specific support was received for this research.
About the Authors
Shamsuddin Ahmad
Z. A. Islamia P. G. College Siwan
India
India
Shamsuddin Ahmad – Department of Physics
Bihar-841226
Md. Mahfoozul Haque
T. M. Bhagalpur University
India
India
Md. Mahfoozul Haque – Department of Physics
Bihar-812007
Zaheer Abbas
Government Engineering College
India
India
Zaheer Abbas – Department of Science and Humanities
Jehanabad, Bihar-804407
Md. Shahzad Khan
Z. A. Islamia P. G. College Siwan
India
India
Md. Shahzad Khan – Department of Physics
Bihar-841226
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For citations:
Ahmad Sh., Haque M., Abbas Z., Khan M. Defective aluminum nitride monolayer as electrode material for supercapacitor applications: a DFT study. Nanosystems: Physics, Chemistry, Mathematics. 2025;16(6):763-769. https://doi.org/10.17586/2220-8054-2025-16-6-763-769
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