vestifmИзвестия Национальной академии наук Беларуси. Серия физико-математических наукProceedings of the National Academy of Sciences of Belarus. Physics and Mathematics Series1561-24302524-2415The Republican Unitary Enterprise Publishing House "Belaruskaya Navuka"10.29235/1561-2430-2022-58-4-424-430vestifm-691Research ArticleФИЗИКАPHYSICSСтруктура и оптические свойства нитридных полупроводников MgSiN2, MgGeN2, ZnSiN2, ZnGeN2The structure and optical properties of semiconductor nitrides MgSiN2, MgGeN2, ZnSiN2, ZnGeN2https://orcid.org/0000-0003-2364-3431КривошееваА. В.KrivosheevaA. V.

Кривошеева Анна Владимировна – доктор физико-математических наук, ведущий научный сотрудник.

ул. П. Бровки, 6, 220013, Минск

Anna V. Krivosheeva – Dr. Sc. (Physics and Mathematics), Leading Researcher, Belarusian State University of Informatics and Radioelectronics.

6, P. Brovka Str., 220013, Minsk

krivosheeva@bsuir.byhttps://orcid.org/0000-0003-1498-7259ШапошниковВ. Л.ShaposhnikovV. L.

Шапошников Виктор Львович – кандидат физико-математических наук, ведущий научный сотрудник.

ул. П. Бровки, 6, 220013, Минск

Victor L. Shaposhnikov – Ph. D. (Physics and Mathematics), Leading Researcher. Belarusian State University of Informatics and Radioelectronics.

6, P. Brovka Str., 220013, Minsk

shaposhnikov@bsuir.byБелорусский государственный университет информатики и радиоэлектроникиBelarusian State University of Informatics and Radioelectronics202201012023584424430Copyright © Кривошеева А.В., Шапошников В.Л., 20232023Кривошеева А.В., Шапошников В.Л.Krivosheeva A.V., Shaposhnikov V.L.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://vestifm.belnauka.by/jour/article/view/691

Методом компьютерного моделирования в рамках приближений LDA, GGA и PBE определены электронные зонные структуры нитридных соединений MgSiN2, MgGeN2, ZnSiN2, ZnGeN2 и рассчитаны их оптические свойства. Установлено, что соединения с германием являются прямозонными полупроводниками с шириной запрещенной зоны 3,0 эВ (MgGeN2) и 1,7 эВ (ZnGeN2), тогда как соединения с кремнием оказываются непрямозонными с величиной энергетического зазора 4,6 эВ (MgSiN2) и 3,7 эВ (ZnSiN2). Анализ оптических свойств показал перспективы использования MgGeN2 и ZnGeN2 в оптоэлектронике.

Theoretical modeling within LDA, GGA, and PBE approximations was herein performed to determine the electronic band structures of MgGeN2, MgSiN2, ZnGeN2, and ZnSiN2  nitride compounds and their optical properties. It is established that the compounds with germanium are direct-gap semiconductors with the band gap values of 3.0 eV (MgGeN2) and 1.7 eV (ZnGeN2), while the silicon-based compounds are indirect-gap semiconductors with the band gap values of 4.6 eV (MgSiN2) and 3.7 eV (ZnSiN2). Optical properties analysis showed the prospects of using MgGeN2  and ZnGeN2  in optoelectronics.

зонная структураширина запрещенной зоныдиэлектрическая функциянитридный полупроводникband structureband gapdielectric functionsemiconductor nitrideРабота выполнена в рамках задания Государственной программы научных исследований «Материаловедение, новые материалы и технологии». Авторы выражают признательность профессору В.Е. Борисенко за ценные советы и обсуждение полученных результатов.This work was supported by the State Program of Scientific Research of the Republic of Belarus “Materials science, novel materials and technologies”. The authors are grateful to Prof. V.E. Borisenko for valuable advices and fruitful discussions.ReferencesWide-Gap Chalcopyrites / eds.: S. Siebentritt, U. Rau. – Berlin; Heidelberg: Springer, 2006. – 260 p. https://doi.org/10.1007/b105644Siebentritt S., Rau U. (eds.) Wide-Gap Chalcopyrites. Berlin, Heidelberg, Springer, 2006. 260 p. https://doi.org/10.1007/b105644Erwin, S. C. Tailoring ferromagnetic chalcopyrites / S. C. Erwin, I. Žutić // Nat. 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The authors declare that there are no conflicts of interest present.