UNRAVELING MN INTERCALATION AND DIFFUSION IN NBSE2 BILAYERS THROUGH DFTB SIMULATIONS

Bruno Bueno Ipaves Nascimento; Raphael Benjamim de Oliveira; Guilherme da Silva Lopes Fabris; Matthias Batzill; D. S. Galvao (Or); UNICAMP

Todos os Trabalhos

Trabalho

Título do Trabalho

UNRAVELING MN INTERCALATION AND DIFFUSION IN NBSE2 BILAYERS THROUGH DFTB SIMULATIONS

Autores

Bruno Bueno Ipaves Nascimento
Raphael Benjamim de Oliveira
Guilherme da Silva Lopes Fabris
Matthias Batzill
D. S. Galvao (Or); UNICAMP

Modalidade

Pôster - resumo

Área temática

Materiais e biomateriais

Data de Publicação

27/05/2026

País da Publicação

Brasil

Idioma da Publicação

pt-BR

Página do Trabalho

https://www.even3.com.br/anais/workshop-do-ineo-2026/1465025-unraveling-mn-intercalation-and-diffusion-in-nbse2-bilayers-through-dftb-simulations

ISBN

978-65-272-2467-9

Palavras-Chave

DFTB, Molecular dynamics, TMDs, 2D materials

Resumo

The groundbreaking discovery of graphene in 2004 opened up a new era in two-dimensional (2D) materials, unveiling a rich spectrum of novel properties. Recently, a new method for synthesizing van der Waals heterolayers was introduced by reacting Bi2Se3 with transition metals, such as Mn or Cr, yielding XBi2Se4 (with X = Mn or Cr) layers on a Bi2Se3 substrate. The insertion of metal layers between TMDs enables the formation of new pseudo-2D materials that can exhibit a range of intriguing effects, including the quantum anomalous Hall (QAH) effect, quantized magnetoelectric response, and Majorana fermions [1]. Here, our study focuses on investigating the atomic-scale mechanisms of Mn intercalation and diffusion in NbSe2 bilayers through density functional tight-binding (DFTB) simulations [2]. Our work is directly motivated by recent experimental reports on Mn intercalation in NbSe2 [3], and we provide a theoretical view that helps interpret these findings. Our results present the energetics, diffusion pathways, and concentration-dependent behavior of Mn atoms, offering a detailed understanding of the intercalation process and its influence on the material’s properties. Acknowledgments: B. I. and R.B.O. thank CNPq process numbers \#153733/2024-1 and \#151043/2024-8, respectively. B.I. and G. S. L. F. thank FAPESP process numbers \#2024/11016-0 and \#2024/03413-9, respectively. D. S. G. acknowledges the Center for Computing in Engineering and Sciences at Unicamp (FAPESP-CEPID grant #2013/08293-7) and INEO (FAPESP grant #2025/27044-5 and CNPq grant #408449/2024-1). References: [1] Khatun, S., Alanwoko, O., Pathirage, V., de Oliveira, C. C., Tromer, R. M., Autreto, P. A., ... & Batzill, M. (2024). Solid State Reaction Epitaxy, A New Approach for Synthesizing Van der Waals heterolayers: The Case of Mn and Cr on Bi2Se3. Advanced Functional Materials, 34(28), 2315112. [2]Ipaves, B., de Oliveira, R. B., Fabris, G. D. S. L., Batzill, M., & Galvão, D. S. (2025). Unraveling Mn intercalation and diffusion in NbSe2 bilayers through DFTB simulations. Physica E: Low-dimensional Systems and Nanostructures, 116355. [3] Pathirage, V., Khatun, S., & Batzill, M. (2025). Intercalation of Mn in a few layers of NbSe2 by molecular beam epitaxy. Surface Science, 754, 122695.

Título do Evento: Workshop do INEO 2026
Cidade do Evento: Nazaré Paulista
Título dos Anais do Evento: Anais do Workshop do INEO 2026
Nome da Editora: Even3
Meio de Divulgação: Meio Digital

Como citar

NASCIMENTO, Bruno Bueno Ipaves et al.. UNRAVELING MN INTERCALATION AND DIFFUSION IN NBSE2 BILAYERS THROUGH DFTB SIMULATIONS.. In: Anais do Workshop do INEO 2026. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2026. Disponível em: https//www.even3.com.br/anais/workshop-do-ineo-2026/1465025-UNRAVELING-MN-INTERCALATION-AND-DIFFUSION-IN-NBSE2-BILAYERS-THROUGH-DFTB-SIMULATIONS. Acesso em: 11/08/2026