Semiconductors
To authors
Volumes and Issues
- 2025
- 2024
- 2023
- 2022
Electronic properties of boron nitride nanotube fragments (nanorings): simulation by the DFT method
Zavodinsky V. G.
1, Gorkusha O. A.
1, Orlov E. Yu.
2, Kuzmenko A. P.
2
1Khabarovsk Department of the Institute of Applied Mathematics, Russian Academy of Sciences, 680038 Khabarovsk, Russia
2Department of Nanotechnologies, Microelectronics, General and Applied Physics, Southwest State University, 305040 Kursk, Russia
2Department of Nanotechnologies, Microelectronics, General and Applied Physics, Southwest State University, 305040 Kursk, Russia
Email: orlov.eugene@bk.ru
The energy and electronic structure of fragments (nanorings-BNNTR) and boron nitride nanotubes (BNNT) were studied using the pseudopotential method within the density functional theory. The simulation was performed using the FHI96md package implementing the density functional theory and the pseudopotential method with their variation. The energy dependences of the binding energy Eb(D) per atom for BNNTR nanorings with the armchair and zigzag structures with diameters D from 0.285 to 1.382 nm differed significantly. The changes in Eb(D) for BNNTR had a monotonically decreasing form. The energy gap for BNNTR and BNNT with the zigzag configuration took a minimum value of Eg=2.5 eV. The initial section of the Eb(D) and Eg(D) dependences grew stepwise to D=0.414 nm: for BNNTR nanorings with a zigzag structure by Δ Eg=2. The Eg(D) dependence in BNNTR and BNNT with an armchair structure showed saturation at Eg=4.6 and 6.4 eV, respectively. The obtained results indicate the possibility of creating BNNTR-based quantum dots with recombination luminescent emission in the visible range. Keywords: boron nitride nanorings, density functional theory, band gap, visible radiation.
- D.V. Shtansky, A.T. Matveev, E.S. Permyakova, D.V. Leybo, A.S. Konopatsky, P.B. Sorokin. Nanomaterials, 12, 2810 (2022)
- Y. Yang, Y. Peng, M.F. Saleem, Z. Chen, W. Sun. Materials, 15 (24), 4396 (2022)
- M. Li, G. Huang, X. Chenb, J. Yin, P. Zhang, Y. Yao, J. Shen, Y. Wu, J. Huang. Nano Today, 44 (21), 101486 (2022)
- D.-Q. Hoang, N.-H. Vu, T.-Q. Nguyen, T.-D. Hoang, X.-H. Cao, D.-Khang. Pham. Phys. Scr., 98, 042001 (2023)
- V. v Steng, J. Henych, M. Kormunda. Sci. Adv. Mater., 6, 1 (2014)
- J. Ren, L. Stagi, P. Innocenzi. J. Mater. Sci., 56, 4053 (2021)
- Y. Liu, W. Gong, X. Liu, Y. Fan, A He, H. Nie. Polymers, 16, 1169 (2024)
- M.A.S. Sakr, H. Abdelsalam, N.H. Teleb, O.H. Abd-Elkader, Q. Zhang. Sci. Rept., 14, 4970 (2024)
- S. Angizi, S.A.A. Alem, M.H. Azar, F. Shayeganfar, M.I. Manning, A. Hatamie, A. Pakdel, A. Simchi. Progr. Mater. Sci., 124, 100884 (2022)
- I. Muz, S. Alaei, M. Kurban. Materials Today Commun., 27, 102252 (2021)
- A.P. Kuzmenko, A.V. Kochura, V.V. Rodionov, V.G. Zavodinsky, N.M. Ignatenko, Z.H. Aung, A.I. Kolpakov, E.Yu. Orlov, T.L. Ozerova, M.M. Tan, O.A. Gorkusha. Izv. Yugo-Zapadnogo gos. un-ta. Ser. Tekhnika i tekhnologii, 13, 3 (161). (in Russian)
- V.G. Zavodinsky, A.P. Kuzmenko. FTP, 53 (10), 1419 (2019). (in Russian)
- V.G. Zavodinsky, O.A. Gorkusha. FTT 56, 2253 (2014). (in Russian)
- R. Jonuarti, M. Yusfi, T.D.K. Wungu, F. Haryanto. J. Phys.: Conf. Ser., 1428, 012005 (2020)
- M. Beckstedte, A. Kley, J. Neugebauer, M. Scheffler. Computational Phys. Commun., 107, 187 (1997)
- H. Hohenberg, W. Kohn. Phys. Rev., 136, B864 (1964)
- W. Kohn, J.L. Sham. Phys. Rev., 140, A1133 (1965)
- M. Fuchs, M. Scheffler. Computational Phys. Commun., 119, 67 (1999)
- J.P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett., 77, 3865 (1996)
- X. Gonze, B. Amadon, P.M. Anglade. Computer Phys. Commun., 180, 2582 (2009)
- V.G. Zavodinsky, O.A. Gorkusha. Computational Nanotechnol., 7 (3), 29 (2020)
- V.G. Zavodinsky, O.A. Gorkusha, A.P. Kuz'menko. Nanosystems: Physics, Chemistry, Mathematics, 8, 635 (2017)
- G.Y. Guo, J.C. Lin. Phys. Rev. B, 71, 165402 (2005)
Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.
Дата начала обработки статистических данных - 27 января 2016 г.