najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-6-763-769najo-1615Research ArticlePHYSICSФИЗИКАDefective aluminum nitride monolayer as electrode material for supercapacitor applications: a DFT studyДефектный монослой нитрида алюминия в качестве электродного материала для суперконденсаторов: исследование методом DFTАхмадШ.AhmadShamsuddin

Шамсуддин Ахмад

Shamsuddin Ahmad – Department of Physics

Bihar-841226

sahmadzaic@gmail.comХакеМд. МахфузулHaqueMd. Mahfoozul

Мд. Махфузул Хаке

Md. Mahfoozul Haque – Department of Physics

Bihar-812007

mahfooz.haque@gmail.comАббасЗ.AbbasZaheer

Захир Аббас

Zaheer Abbas – Department of Science and Humanities

Jehanabad, Bihar-804407

zaheerid@gmail.comhttps://orcid.org/0000-0001-9769-582XХанМд. ШахзадKhanMd. Shahzad

Мд. Шахзад Хан

Md. Shahzad Khan – Department of Physics

Bihar-841226

kshahzad001@gmail.comZ. A. Islamia P. G. College SiwanIndiaT. M. Bhagalpur UniversityIndiaGovernment Engineering CollegeIndia202506012026166763769Copyright © Ahmad S., Haque M., Abbas Z., Khan M., 20262026Ахмад Ш., Хаке М., Аббас З., Хан М.Ahmad S., Haque M., Abbas Z., Khan M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1615

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.

В данной работе анализируются квантовые емкостные свойства нанолистов нитрида алюминия (AlNNS) с дефектами, с акцентом на их потенциальное использование в суперконденсаторах. Мы подтвердили структурную стабильность примитивной ячейки с помощью расчетов энергии когезии и анализа фононного спектра. Наши результаты показывают, что монослои, содержащие алюминий (Al), азот (N) или имеющие дефицит Al-N, демонстрируют полупроводниковое состояние p-типа/n-типа или с широкой запрещенной зоной. Расчеты энергии образования дефектов показывают, что AlNNS с дефицитом N является наименее предпочтительным вариантом. Присутствие недокоординированных атомов вблизи дефекта приводит к появлению нового примесного состояния в запрещенной энергетической зоне. Это побудило нас к детальному исследованию их квантовой емкости, на которую сильно влияет плотность состояний вблизи энергии Ферми. Наше исследование показывает, что Al-дефицитные AlNNS достигают максимальной квантовой емкости (CQMax) 690 мкФ/см² в области положительного смещения, что делает их подходящим кандидатом на роль анодного материала в суперконденсаторах. Для сравнения, азот-дефицитные AlNNS достигают CQMax 313 мкФ/см² и максимальной емкости поверхностного заряда (QMax) -91 мкКл/см², что подчеркивает их потенциал в качестве катодного материала. Al-N-дефицитные AlNNS демонстрируют промежуточное поведение с выраженными пиками квантовой емкости в обеих областях смещения, что обеспечивает дополнительную гибкость для потенциальных применений.

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The authors declare that there are no conflicts of interest present.