donstuAdvanced Engineering Research (Rostov-on-Don)Advanced Engineering Research (Rostov-on-Don)2687-1653Don State Technical University10.12737/2023donstu-444Research ArticleTECHNICAL SCIENCESТЕХНИЧЕСКИЕ НАУКИINDUCED BANDGAP AND MAGNETIC BEHAVIOR IN ZIGZAG GRAPHENE NANORIBBONS ON HEXAGONAL NITRIDE BORON: EDGE AND SUBSTRATE EFFECTSИндуцированная полоса запрещённых энергий и магнитные свойства в нанолентах графена типа зигзаг на гексагональном нитриде бора: эффекты края и подложкиИлясовВиктор ВасильевичIlyasovViсtor Vasilyevichviily@mail.ruМесхиБесарион ЧохоевичMeskhiBesarion Chokhoyevichreception@donstu.ruЧыонгНгуен ВанChuongNguyen Vanchuongnguyen11@gmail.comЧиенНгуен ДыкChienNguyen DucДонской государственный технический университет.РоссияDon State Technical University.Russian FederationХанойский политехнический университет.ВьетнамHanoi University of Science and Technology.Viet Nam201330122013137-87587Copyright © Ilyasov V.V., Meskhi B.C., Chuong N., Chien N., 20132013Илясов В.В., Месхи Б.Ч., Чыонг Н., Чиен Н.Ilyasov V.V., Meskhi B.C., Chuong N., Chien N.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.vestnik-donstu.ru/jour/article/view/444

The results of DFT research on the band structure of zigzag graphene nanoribbons N-ZGNR/h-BN(0001) with ferro- and antiferromagnetic ordering are presented. It is suitable as a potential base for new materials for spintronics. Equilibrium parameters of the graphene nanoribbon atomic structure and boron nitride top layer are determined as well as the equilibrium bond length   between atomic layers of the 8-ZGNR nanoribbon and the substrate h-BN(0001). Change regularities of the valence band electronic structure and of the energy gap induction in series 6-ZGNR→ 8-ZGNR→ 6-ZGNR/h-BN(0001)→ 8-ZGNR/h-BN(0001)→ graphene/h-BN(0001) are studied. Spin state features at Fermi level, as well as the roles of the edge effect and the effect of substrate in the formation of the band gap in 6(8)-ZGNR/h-BN(0001) system are discussed. It is shown that 340 meV energy gap appears in 6(8)-ZGNR/h-BN(0001) systems. The contribution of the graphene nanoribbon edge and substrate in opening this energy gap is differentiated. Local magnetic moments on the carbon atoms in graphene nanoribbons in the suspended state and on the substrate with ferro- and antiferromagnetic ordering are estimated. It is shown that the local magnetic moments on the carbon atoms in zigzag graphene nanoribbons 8-ZGNRs with ferro- and antiferromagnetic ordering give almost identical values. The edge carbon atoms possess the largest local magnetic moments (0,28) relative to other carbon atoms.

Методом теории функционала плотности изучена зонная структура графеновых нанолент типа зигзаг N‑ZGNR/h-BN(0001) с ферро- и антиферромагнитным типами упорядочения как возможная база новых материалов для спинтроники. С использованием теории функционала плотности установлены равновесные параметры атомной структуры нанолент графена и верхнего слоя нитрида бора, а также равновесная длина связи  между атомными слоями наноленты 8-ZGNR и подложки h-BN(0001). Изучены закономерности изменения электронной структуры валентной полосы и индуцирования энергетической щели в ряду 6-ZGNR→ 8-ZGNR→6-ZGNR/h-BN(0001)→8-ZGNR/h-BN(0001)→графен/h-BN(0001). Обсуждаются особенности спинового состояния на уровне Ферми, а также роли краевого эффекта и эффекта подложки в открытии энергетической щели в системах 6(8)-ZGNR/h-BN(0001). Показано, что в системах 6(8)-ZGNR/h-BN(0001) открывается энергетическая щель величиной более 340 мэВ. Дифференцированы вклады эффектов края наноленты графена и подложки в формирование данной щели. Оценены локальные магнитные моменты на атомах углерода в нанолентах графена в подвешенном состоянии и на подложке для ферро- и антиферромагнитного упорядочений. Показано, что локальные магнитные моменты на атомах углерода в нанолентах графена типа зигзаг 8-ZGNRs с ферро- и антиферромагнитным упорядочением дают сопоставимые значения. Крайние атомы углерода имеют наибольшие локальные магнитные моменты (0,28 μВ) относительно остальных атомов углерода.

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