najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-3-374-385najo-326Research ArticleNANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICSНАНОСИСТЕМЫ: ФИЗИКА, ХИМИЯ, МАТЕМАТИКАBoron doped small fullerenes C20, C24, C28 as a basis for the formation of heterostructuresДопированные бором малые фуллерены C20, C24, C28 как основа для формирования фотонных кристалловhttps://orcid.org/0009-0005-3897-9490Эль ЗанинА. Р.El ZaninA. R.

Anton R. El Zanin

Universitetskiy av., 100, Volgograd, 400062

aelzanin@volsu.ruhttps://orcid.org/0000-0003-0110-2271БорознинС. В.BorozninS. V.

Sergey V. Boroznin

Universitetskiy av., 100, Volgograd, 400062

boroznin@volsu.ruhttps://orcid.org/0000-0002-9486-2482ЗапороцковаИ. В.ZaporotskovaI. V.

Irina V. Zaporotskova

Universitetskiy av., 100, Volgograd, 400062

zaporotskova@volsu.ruVolgograd State UniversityRussian Federation202529062025163374385Copyright © El Zanin A.R., Boroznin S.V., Zaporotskova I.V., 20252025Эль Занин А.Р., Борознин С.В., Запороцкова И.В.El Zanin A.R., Boroznin S.V., Zaporotskova I.V.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/326

In this paper, the stability, geometric and electronic properties of boron doped small fullerenes C20, C24, C28 were investigated using density functional theory (DFT) methods. Average bonds lengths were calculated and the stability of optimized structures was estimated. An analysis of one-electron spectra and the density of states (DOS) allowed us to define the mechanisms for the change in the band gap and to determine the dependence of this parameter on the concentration of boron atoms. The established dependence of the band gap on the concentration of impurity atoms suggests the possibility of controlling the refractive index of the considered nanomaterials by doping with different concentrations of boron atoms, which indicates the applicability of such an approach to the construction of heterostructures in general and photonic crystals in particular. The obtained results can be useful for the fabrication of the novel optoelectronic devices which are used in infocommunication systems for the manipulating and transformation of optical signals.

В настоящей работе методами теории функционала плотности были исследованы стабильность, геометрические и электронно-энергетические свойства допированных бором малых фуллеренов C20, C24, C28. Были определены средние длины связей оптимизированных структур, содержащих различное количество примесных атомов бора, оценена их стабильность. По полученным одноэлектронным спектрам и плотности состояний удалось определить механизм изменения ширины запрещенной зоны для каждой структуры. Установленная зависимость ширины запрещенной зоны от концентрации атомов примеси позволяет говорить о возможности управления показателем преломления рассматриваемых наноматериалов путем допирования различными концентрациями атомов бора, что свидетельствует о применимости подобного подхода для конструирования фотонных кристаллов. Полученные результаты могут быть полезны для создания новых оптических и оптоэлектронных устройств, применяемых в инфокоммуникационных системах для регулирования и преобразования оптического сигнала.

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