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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher-id">najo</journal-id><journal-title-group><journal-title xml:lang="en">Nanosystems: Physics, Chemistry, Mathematics</journal-title><trans-title-group xml:lang="ru"><trans-title>Наносистемы: физика, химия, математика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2220-8054</issn><issn pub-type="epub">2305-7971</issn><publisher><publisher-name>Университет ИТМО</publisher-name></publisher></journal-meta><article-meta><article-id custom-type="elpub" pub-id-type="custom">najo-485</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>CHEMISTRY AND MATERIALS SCIENCE</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ХИМИЯ И НАУКА О МАТЕРИАЛАХ</subject></subj-group></article-categories><title-group><article-title>Defective Aluminum Nitride Monolayer as Electrode Material for Supercapacitor Applications: A DFT Study</article-title><trans-title-group xml:lang="ru"><trans-title></trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Ahmad</surname><given-names>Shamsuddin</given-names></name></name-alternatives><email xlink:type="simple">sahmadzaic@gmail.com</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Haque</surname><given-names>Md. Mahfoozul</given-names></name></name-alternatives><email xlink:type="simple">mahfooz.haque@gmail.com</email></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Abbas</surname><given-names>Zaheer</given-names></name></name-alternatives><email xlink:type="simple">zaheerid@gmail.com</email></contrib><contrib contrib-type="author" corresp="yes"><contrib-id contrib-id-type="orcid">https://orcid.org/0000-0001-9769-582X</contrib-id><name-alternatives><name name-style="western" xml:lang="en"><surname>Khan</surname><given-names>Md. Shahzad</given-names></name></name-alternatives><email xlink:type="simple">kshahzad001@gmail.com</email><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff xml:lang="en" id="aff-1"><institution>Jai Prakash University, Chhapra, India</institution><country>India</country></aff><pub-date pub-type="collection"><year>2025</year></pub-date><pub-date pub-type="epub"><day>05</day><month>02</month><year>2026</year></pub-date><volume>16</volume><issue>6</issue><elocation-id>485</elocation-id><permissions><copyright-statement>Copyright &amp;#x00A9; Ahmad S., Haque M., Abbas Z., Khan M., 2026</copyright-statement><copyright-year>2026</copyright-year><copyright-holder xml:lang="ru">Ahmad S., Haque M., Abbas Z., Khan M.</copyright-holder><copyright-holder xml:lang="en">Ahmad S., Haque M., Abbas Z., Khan M.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://nanojournal.ifmo.ru/jour/article/view/485">https://nanojournal.ifmo.ru/jour/article/view/485</self-uri><abstract><p>This report 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 either metallic characteristics or small bandgap semiconducting behavior. Calculations of defect formation energy indicate that N-deficient AlNNS is the most favorable option. The presence of under-coordinated atoms near the defect leads to the emergence of new impurity states close to the Fermi level. 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 690µF/cm² in the positively biased region, making it a suitable candidate as anodic material in supercapacitor applications. In comparison, the nitrogen-deficient AlNNS reaches a CQMax of 313µF/cm² and a maximum surface charge capacity (QMax) of -91µC/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.</p><p> </p></abstract><kwd-group xml:lang="en"><kwd>Density functional theory</kwd><kwd>bandstructure</kwd><kwd>aluminium nitride nanosheet</kwd><kwd>quantum capacitance</kwd><kwd>surface charge.</kwd></kwd-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Z.E. Hughes, T.R. Walsh, Computational chemistry for graphene-based energy applications: progress and challenges, Nanoscale 7 (2015) 6883–6908.</mixed-citation><mixed-citation xml:lang="en">Z.E. Hughes, T.R. Walsh, Computational chemistry for graphene-based energy applications: progress and challenges, Nanoscale 7 (2015) 6883–6908.</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">D. Ponnammaa, P. Vijayan P, M. Al Ali Al-Maadeed, 3D architectures of titania nanotubes and graphene with efficient nanosynergy for supercapacitors, Mater. Des. 117 (2017) 203–212.</mixed-citation><mixed-citation xml:lang="en">D. Ponnammaa, P. Vijayan P, M. Al Ali Al-Maadeed, 3D architectures of titania nanotubes and graphene with efficient nanosynergy for supercapacitors, Mater. Des. 117 (2017) 203–212.</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">G. Wang, L. Zhang, J. Zhang, A review of electrode materials for electrochemical supercapacitors, Chem. Soc. Rev. 41 (2012) 797–828.</mixed-citation><mixed-citation xml:lang="en">G. Wang, L. Zhang, J. Zhang, A review of electrode materials for electrochemical supercapacitors, Chem. Soc. Rev. 41 (2012) 797–828.</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">A.J. Pak, E. Paek, G.S. Hwang, Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid, Phys. Chem. Chem. Phys. 15 (2013) 19741–19747, https://doi.org/ 10.1039/C3CP52590B.</mixed-citation><mixed-citation xml:lang="en">A.J. Pak, E. Paek, G.S. Hwang, Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid, Phys. Chem. Chem. Phys. 15 (2013) 19741–19747, https://doi.org/ 10.1039/C3CP52590B.</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">M.D. Stoller, C.W. Magnuson, Y. Zhu, S. Murali, J.W. Suk, R. Piner, R.S. Ruoff, Interfacial capacitance of single layer graphene, Energy Environ. Sci. 4 (2011) 4685–4689.</mixed-citation><mixed-citation xml:lang="en">M.D. Stoller, C.W. Magnuson, Y. Zhu, S. Murali, J.W. Suk, R. Piner, R.S. Ruoff, Interfacial capacitance of single layer graphene, Energy Environ. Sci. 4 (2011) 4685–4689.</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">J. Xia, F. Chen, J. Li, N. Tao, Measurement of the quantum capacitance of graphene, Nat. Nanotechnol. 4 (2009) 505–509, https://doi.org/10.1038/ nnano.2009.177.</mixed-citation><mixed-citation xml:lang="en">J. Xia, F. Chen, J. Li, N. Tao, Measurement of the quantum capacitance of graphene, Nat. Nanotechnol. 4 (2009) 505–509, https://doi.org/10.1038/ nnano.2009.177.</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">I. Vurgaftman, J. N. Meyer. Band parameters for nitrogen-containing semiconductors. Journal of applied physics, 94(6), 3675-3696  (2003).</mixed-citation><mixed-citation xml:lang="en">I. Vurgaftman, J. N. Meyer. Band parameters for nitrogen-containing semiconductors. Journal of applied physics, 94(6), 3675-3696  (2003).</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">Wu, J. (2009). When group-III nitrides go infrared: New properties and perspectives. Journal of applied physics, 106(1).</mixed-citation><mixed-citation xml:lang="en">Wu, J. (2009). When group-III nitrides go infrared: New properties and perspectives. Journal of applied physics, 106(1).</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">S. Javaheri, M. Babaeipour, A. Boochani, S. Naderi. Electronic and optical properties of V doped AlN nanosheet: DFT calculations. Chinese Journal of Physics, 56(6), 2698-2709 (2018).</mixed-citation><mixed-citation xml:lang="en">S. Javaheri, M. Babaeipour, A. Boochani, S. Naderi. Electronic and optical properties of V doped AlN nanosheet: DFT calculations. Chinese Journal of Physics, 56(6), 2698-2709 (2018).</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">Y. Peng, C. Xia, H. Zhang, T. Wang, S. Wei, Y. Jia. (2014). Tunable electronic structures of p-type Mg doping in AlN nanosheet. Journal of Applied Physics, 116(4), (2014).</mixed-citation><mixed-citation xml:lang="en">Y. Peng, C. Xia, H. Zhang, T. Wang, S. Wei, Y. Jia. (2014). Tunable electronic structures of p-type Mg doping in AlN nanosheet. Journal of Applied Physics, 116(4), (2014).</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">P. Liu, A. De Sarkar, R. Ahuja, R. (2014). Shear strain induced indirect to direct transition in band gap in AlN monolayer nanosheet. Computational materials science, 86, 206-210 (2014).</mixed-citation><mixed-citation xml:lang="en">P. Liu, A. De Sarkar, R. Ahuja, R. (2014). Shear strain induced indirect to direct transition in band gap in AlN monolayer nanosheet. Computational materials science, 86, 206-210 (2014).</mixed-citation></citation-alternatives></ref><ref id="cit12"><label>12</label><citation-alternatives><mixed-citation xml:lang="ru">P. Tsipas, S. Kassavetis, D. Tsoutsou, E. Xenogiannopoulou, E. G. S. A. Golias, S. A.  Giamini, C. Grazianetti et al. Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag (111). Applied Physics Letters, 103(25), (2013).</mixed-citation><mixed-citation xml:lang="en">P. Tsipas, S. Kassavetis, D. Tsoutsou, E. Xenogiannopoulou, E. G. S. A. Golias, S. A.  Giamini, C. Grazianetti et al. Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag (111). Applied Physics Letters, 103(25), (2013).</mixed-citation></citation-alternatives></ref><ref id="cit13"><label>13</label><citation-alternatives><mixed-citation xml:lang="ru">P. Perdew, K. Burke, M. Ernzerhof. Generalized gradient approximation made simple. Physical review letters, Phys.Rev.Lett.77 3865 (1996).</mixed-citation><mixed-citation xml:lang="en">P. Perdew, K. Burke, M. Ernzerhof. Generalized gradient approximation made simple. Physical review letters, Phys.Rev.Lett.77 3865 (1996).</mixed-citation></citation-alternatives></ref><ref id="cit14"><label>14</label><citation-alternatives><mixed-citation xml:lang="ru">H. J. Monkhorst, J. D. Pack. Special points for Brillouin-zone integrations. Phys. Rev. B 13 5188 (1976).</mixed-citation><mixed-citation xml:lang="en">H. J. Monkhorst, J. D. Pack. Special points for Brillouin-zone integrations. Phys. Rev. B 13 5188 (1976).</mixed-citation></citation-alternatives></ref><ref id="cit15"><label>15</label><citation-alternatives><mixed-citation xml:lang="ru">N. Troullier, J. L. Martins.  Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43 1993 (1991).</mixed-citation><mixed-citation xml:lang="en">N. Troullier, J. L. Martins.  Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43 1993 (1991).</mixed-citation></citation-alternatives></ref><ref id="cit16"><label>16</label><citation-alternatives><mixed-citation xml:lang="ru">P. Ordejon, E. Artacho, J. M. Soler, Self-Consistent Order-N Density-Functional Calculations for Very Large Systems. Physical Review B.  53, R10441 (1996).</mixed-citation><mixed-citation xml:lang="en">P. Ordejon, E. Artacho, J. M. Soler, Self-Consistent Order-N Density-Functional Calculations for Very Large Systems. Physical Review B.  53, R10441 (1996).</mixed-citation></citation-alternatives></ref><ref id="cit17"><label>17</label><citation-alternatives><mixed-citation xml:lang="ru">J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. J. Sanchez-Portal. The Siesta Method for Ab Initio Order-N Materials Simulation. J. Phys.: Condens. Matter 14 2745 (2002).</mixed-citation><mixed-citation xml:lang="en">J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. J. Sanchez-Portal. The Siesta Method for Ab Initio Order-N Materials Simulation. J. Phys.: Condens. Matter 14 2745 (2002).</mixed-citation></citation-alternatives></ref><ref id="cit18"><label>18</label><citation-alternatives><mixed-citation xml:lang="ru">The MathWorks Inc. (2022). Statistics and Machine Learning Toolbox Documentation, Natick, Massachusetts: The MathWorks Inc. https://www.mathworks.com/help/stats/index.html.</mixed-citation><mixed-citation xml:lang="en">The MathWorks Inc. (2022). Statistics and Machine Learning Toolbox Documentation, Natick, Massachusetts: The MathWorks Inc. https://www.mathworks.com/help/stats/index.html.</mixed-citation></citation-alternatives></ref><ref id="cit19"><label>19</label><citation-alternatives><mixed-citation xml:lang="ru">E. F. De Almeida, E. F. Brito Mota, C. M. de Castilho, A. Kakanakova-Georgieva, G. K. Gueorguiev. Defects in hexagonal-AlN sheets by first-principles calculations. The European Physical Journal B, 85, 1-9 (2012).</mixed-citation><mixed-citation xml:lang="en">E. F. De Almeida, E. F. Brito Mota, C. M. de Castilho, A. Kakanakova-Georgieva, G. K. Gueorguiev. Defects in hexagonal-AlN sheets by first-principles calculations. The European Physical Journal B, 85, 1-9 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit20"><label>20</label><citation-alternatives><mixed-citation xml:lang="ru">B. SanthiBhushan, M. S. Khan, V. K. Bohat, A. Srivastava. Quantum capacitance estimations of pyrrolic-rich graphene for supercapacitor electrodes. IEEE Transactions on Nanotechnology, 17(2), 205-211 (2017).</mixed-citation><mixed-citation xml:lang="en">B. SanthiBhushan, M. S. Khan, V. K. Bohat, A. Srivastava. Quantum capacitance estimations of pyrrolic-rich graphene for supercapacitor electrodes. IEEE Transactions on Nanotechnology, 17(2), 205-211 (2017).</mixed-citation></citation-alternatives></ref><ref id="cit21"><label>21</label><citation-alternatives><mixed-citation xml:lang="ru">G. M. Yang, Q. Xu, X. Fan, W T. Zheng. Quantum capacitance of silicene-based electrodes from first-principles calculations. The Journal of Physical Chemistry C, 122(4), 1903-1912 (2013).</mixed-citation><mixed-citation xml:lang="en">G. M. Yang, Q. Xu, X. Fan, W T. Zheng. Quantum capacitance of silicene-based electrodes from first-principles calculations. The Journal of Physical Chemistry C, 122(4), 1903-1912 (2013).</mixed-citation></citation-alternatives></ref><ref id="cit22"><label>22</label><citation-alternatives><mixed-citation xml:lang="ru">Q. Xu, G. M. Yang, W. T. Zheng. DFT calculation for stability and quantum capacitance of MoS2 monolayer-based electrode materials. Materials Today Communications, 22, 100772 (2020).</mixed-citation><mixed-citation xml:lang="en">Q. Xu, G. M. Yang, W. T. Zheng. DFT calculation for stability and quantum capacitance of MoS2 monolayer-based electrode materials. Materials Today Communications, 22, 100772 (2020).</mixed-citation></citation-alternatives></ref><ref id="cit23"><label>23</label><citation-alternatives><mixed-citation xml:lang="ru">Z. R. Khan, Z. Abbas, N. Akhter, M. S. Khan, M. S. Khan. Enhanced quantum capacitance in Ti, V, Cr, Fe, Ga, Ge, Se, and Br doped arsenene: a first principles investigation. Chemical Physics Letters, 823, 140500 (2023).</mixed-citation><mixed-citation xml:lang="en">Z. R. Khan, Z. Abbas, N. Akhter, M. S. Khan, M. S. Khan. Enhanced quantum capacitance in Ti, V, Cr, Fe, Ga, Ge, Se, and Br doped arsenene: a first principles investigation. Chemical Physics Letters, 823, 140500 (2023).</mixed-citation></citation-alternatives></ref></ref-list><fn-group><fn fn-type="conflict"><p>The authors declare that there are no conflicts of interest present.</p></fn></fn-group></back></article>
