Theoretical Prediction of Superconducting 2D Hydrogenated Janus V2CSH and Nb2CSH MXenes
Abstract
Two dimensional hydrogenated Janus MXenes represent a new frontier in superconducting materials, where asymmetric surface terminations enable tunable electronic and vibrational properties. In this work, we present the first comparative study of hydrogen or sulfur terminated V2CSH and Nb2CSH monolayers using density functional theory and density functional perturbation theory. Both compounds are structurally and thermally stable, exhibiting isotropic in plane elasticity and nonmagnetic multiband metallic states dominated by transition metal d orbitals. The asymmetric S or H terminations generate nonequivalent surface potentials and intrinsic out of plane dipoles. Electron phonon coupling constants of 0.39 (V2CSH) and 0.53 (Nb2CSH) yield superconducting transition temperatures of 2.36 K and 5.27 K, respectively, within the Allen Dynes framework. Low energy lattice vibrations, primarily involving metal and sulfur atoms, account for 77% of the coupling in both MXenes. These findings establish metal substitution as a design principle for tuning superconductivity in Janus MXenes and highlight Nb2CSH as a promising candidate for low temperature superconducting applications.
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BibTeX
@misc{abir2026theoretical,
title = {{Theoretical Prediction of Superconducting 2D Hydrogenated Janus V2CSH and Nb2CSH MXenes}},
author = {Jubair Hossan Abir and M. R. U. S. Shapon and Md. Sharear Aman and Md. Kamrul Hassan and A. K. M. Azharul Islam and Saleh Hasan Naqib},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.01502},
eprint = {2611.01502},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.01502},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Theoretical Prediction of Superconducting 2D Hydrogenated Janus V2CSH and Nb2CSH MXenes
AU - Jubair Hossan Abir
AU - M. R. U. S. Shapon
AU - Md. Sharear Aman
AU - Md. Kamrul Hassan
AU - A. K. M. Azharul Islam
AU - Saleh Hasan Naqib
PY - 2026
DA - 2026/11/01
PB - arXiv
DO - 10.48550/arxiv.2611.01502
UR - https://arxiv.org/abs/2611.01502
AB - Two dimensional hydrogenated Janus MXenes represent a new frontier in superconducting materials, where asymmetric surface terminations enable tunable electronic and vibrational properties. In this work, we present the first comparative study of hydrogen or sulfur terminated V2CSH and Nb2CSH monolayers using density functional theory and density functional perturbation theory. Both compounds are structurally and thermally stable, exhibiting isotropic in plane elasticity and nonmagnetic multiband metallic states dominated by transition metal d orbitals. The asymmetric S or H terminations generate nonequivalent surface potentials and intrinsic out of plane dipoles. Electron phonon coupling constants of 0.39 (V2CSH) and 0.53 (Nb2CSH) yield superconducting transition temperatures of 2.36 K and 5.27 K, respectively, within the Allen Dynes framework. Low energy lattice vibrations, primarily involving metal and sulfur atoms, account for 77% of the coupling in both MXenes. These findings establish metal substitution as a design principle for tuning superconductivity in Janus MXenes and highlight Nb2CSH as a promising candidate for low temperature superconducting applications.
ER -