Superconductivity and Band Topology in Functionalized 2D Hexagonal MBenes
Abstract
Recently, two-dimensional transition-metal borides (MBenes) have attracted substantial interest due to their promising properties for electrocatalytic applications. Here, we explore their potential as novel two-dimensional superconductors and topological materials through first-principles calculations on both pristine and surface-functionalized hexagonal MBenes. We conduct a thorough examination of the structural, electronic, phononic, superconducting, and topological properties of 36 compounds with formulas M2B2 and M2B2T2 (M = Sc, Ti, V, Zr, Nb, Hf, Ta, Mo, W; T = F, O, OH). Our analysis identifies 21 superconducting MBenes, including four with critical temperatures (Tc) exceeding 10 K, with Ti2B2O2 exhibiting the highest predicted Tc of 24 K based on the McMillan formalism. For the two most promising compounds, Ti2B2O2 and V2B2(OH)2, we further solve the anisotropic Migdal-Eliashberg equations, obtaining zero-temperature superconducting gaps of 6.1 and 3.6 meV and anisotropic Tc values of approximately 32 and 25 K, respectively. Symmetry-indicator-based analysis further reveals nontrivial normal-state band topology in several superconducting MBenes. These results indicate the coexistence of phonon-mediated superconductivity and nontrivial normal-state band topology within this material family, making MBenes promising platforms for future investigations of the possible emergence of topological superconductivity.
Related
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BibTeX
@misc{keivanloo2026superconductivity,
title = {{Superconductivity and Band Topology in Functionalized 2D Hexagonal MBenes}},
author = {Mohammad Keivanloo and Shashi B. Mishra and Amirreza Shariatmanesh and Mohammad Sandoghchi and Kenta Hongo and Ryo Maezono and Elena R. Margine and Mohammad Khazaei},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.29110},
eprint = {2609.29110},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.29110},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Superconductivity and Band Topology in Functionalized 2D Hexagonal MBenes
AU - Mohammad Keivanloo
AU - Shashi B. Mishra
AU - Amirreza Shariatmanesh
AU - Mohammad Sandoghchi
AU - Kenta Hongo
AU - Ryo Maezono
AU - Elena R. Margine
AU - Mohammad Khazaei
PY - 2026
DA - 2026/09/24
PB - arXiv
DO - 10.48550/arxiv.2609.29110
UR - https://arxiv.org/abs/2609.29110
AB - Recently, two-dimensional transition-metal borides (MBenes) have attracted substantial interest due to their promising properties for electrocatalytic applications. Here, we explore their potential as novel two-dimensional superconductors and topological materials through first-principles calculations on both pristine and surface-functionalized hexagonal MBenes. We conduct a thorough examination of the structural, electronic, phononic, superconducting, and topological properties of 36 compounds with formulas M_2B_2 and M_2B_2T_2 (M = Sc, Ti, V, Zr, Nb, Hf, Ta, Mo, W; T = F, O, OH). Our analysis identifies 21 superconducting MBenes, including four with critical temperatures (T_c) exceeding 10 K, with Ti_2B_2O_2 exhibiting the highest predicted T_c of 24 K based on the McMillan formalism. For the two most promising compounds, Ti_2B_2O_2 and V_2B_2(OH)_2, we further solve the anisotropic Migdal-Eliashberg equations, obtaining zero-temperature superconducting gaps of 6.1 and 3.6 meV and anisotropic T_c values of approximately 32 and 25 K, respectively. Symmetry-indicator-based analysis further reveals nontrivial normal-state band topology in several superconducting MBenes. These results indicate the coexistence of phonon-mediated superconductivity and nontrivial normal-state band topology within this material family, making MBenes promising platforms for future investigations of the possible emergence of topological superconductivity.
ER -