nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2024-2-185-191nuc-679Research ArticleСтатьиВЛИЯНИЕ ДОПИРОВАНИЯ Rh НА ОПТИЧЕСКОЕ ПОГЛОЩЕНИЕ ПОВЕРХНОСТИ (001) BaTiO3EFFECT OF Rh-DOPING ON THE OPTICAL ABSORPTION OF THE (001) BaTiO3 SURFACEhttps://orcid.org/0000-0001-9777-9943ЗакиеваЖ. Е.ZakiyevaZg. Ye.

Астана

Astana

zhadyrazakiyeva@gmail.comhttps://orcid.org/0000-0003-2378-4082ИнербаевТ. М.InerbaevT. M.

Астана

Astana

zhadyrazakiyeva@gmail.comhttps://orcid.org/0000-0002-0045-7268АбуоваА. У.AbuovaA. U.

Астана

Astana

zhadyrazakiyeva@gmail.comhttps://orcid.org/0000-0001-6903-2084АбуоваФ. У.AbuovaF. U.

Астана

Astana

zhadyrazakiyeva@gmail.comНуркеновС. А.NurkenovS. A.

Астана

Astana

zhadyrazakiyeva@gmail.comhttps://orcid.org/0000-0001-5586-7339КаптагайГ. А.KaptagayG. A.

Алматы

Almaty

zhadyrazakiyeva@gmail.comКабдрахимоваГ. Д.KabdrakhimovaG. D.

Астана

Astana

zhadyrazakiyeva@gmail.comЕвразийский национальный университет им. Л.Н. ГумилеваКазахстанL. N. Gumilyov Eurasian National UniversityKazakhstanЕвразийский национальный университет им. Л.Н. Гумилева; Международный университет АстанаКазахстанL. N. Gumilyov Eurasian National University; Astana International UniversityKazakhstanКазахский национальный женский педагогический университетКазахстанKazakh National Women's Pedagogical UniversityKazakhstan20243006202402185191Copyright © Закиева Ж.Е., Инербаев Т.М., Абуова А.У., Абуова Ф.У., Нуркенов С.А., Каптагай Г.А., Кабдрахимова Г.Д., 20242024Закиева Ж.Е., Инербаев Т.М., Абуова А.У., Абуова Ф.У., Нуркенов С.А., Каптагай Г.А., Кабдрахимова Г.Д.Zakiyeva Z.Y., Inerbaev T.M., Abuova A.U., Abuova F.U., Nurkenov S.A., Kaptagay G.A., Kabdrakhimova G.D.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://journals.nnc.kz/jour/article/view/679

Титанат бария является одним из наиболее исследованных перовскитных материалов благодаря своей способности к замещению на обоих узлах кристаллической решетки, высокой диэлектрической проницаемости и стабильности. Он обладает множеством выдающихся характеристик, особенно сегнетоэлектрическими и диэлектрическими свойствами, которые могут быть улучшены путем легирования, что делает этот материал подходящим для широкого спектра применений. В настоящей работе исследовано влияние допирования Rh на структурные, оптические свойства и плотность электронных состояний данного соединения. Согласно нашим расчетам, допирование Rh представляет собой метод, который способствует повышению способности BaTiO3 к поглощению большего количества света и снижению избыточного потенциала, необходимого для окисления воды. Были проведены расчеты плотности электронных состояний с применением гибридного функционала HSE06. Анализ оптических свойств был выполнен на основе матричных элементов с переходным дипольным моментом. Исследования подтвердили, что поверхность (001) BaTiO3 с терминированным TiO2 обладает значительным потенциалом для применения в качестве катализатора. Допирование Rh приводит к расширению спектра поглощаемого света на весь видимый диапазон.

Barium titanate is one of the most studied perovskite materials due to its substitution ability at both nodes of the crystal lattice, high dielectric constant, and stability. It has many outstanding characteristics, especially ferroelectric and dielectric properties, which can be improved by alloying, making this material suitable for a wide range of applications. In this paper, the effect of Rh doping on the structural, optical properties and electronic density of states of this compound is investigated. According to our calculations, Rh doping is a method that helps to increase the ability of BaTiO3 to absorb more light and reduce the excess potential required for water oxidation. Calculations of the electronic density of states were carried out using the hybrid functional HSE06. The analysis of optical properties was performed on the basis of matrix elements with a transient dipole moment. Studies have confirmed that the (001) BaTiO3 surface with terminated TiO2 has significant potential for use as a catalyst. Rh doping leads to an expansion of the spectrum of absorbed light over the entire visible range.

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