Ab initio exploration of hydrogen-intercalated transition metal dichalcogenides: From identifying stable structures to emergent superconductivity
Abstract
We present a first-principles study of hydrogen-intercalated transition metal dichalcogenides (TMDs), examining the structural, thermodynamic, electronic and superconducting properties of distinct intercalation configurations. In most configurations, the two intercalated hydrogen atoms contribute two electrons per unit cell, creating a band gap and thus rendering the system semiconducting. Among the dynamically stable configurations there is one exception to this rule, with inherently metallic behavior. The pristine phases of these materials are known to exhibit a charge density wave instability, which is fully suppressed by specific hydrogen configurations. Moreover, the semiconducting structures can be metallized by hole doping, albeit that the superconducting critical temperatures (Tc) are vanishingly low. On the other hand, electron doping drives the Tc up to 25 K, by populating dense states above the gap. This finding can motivate further experimental exploration of superconductivity in hydrogen-intercalated TMDs through ionic-liquid gating or alkali co-intercalation.
Related
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BibTeX
@misc{wenborn2026initio,
title = {{Ab initio exploration of hydrogen-intercalated transition metal dichalcogenides: From identifying stable structures to emergent superconductivity}},
author = {William Wenborn and Jonas Bekaert},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.00271},
eprint = {2611.00271},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.00271},
}
RIS
TY - UNPB
TI - Ab initio exploration of hydrogen-intercalated transition metal dichalcogenides: From identifying stable structures to emergent superconductivity
AU - William Wenborn
AU - Jonas Bekaert
PY - 2026
DA - 2026/11/01
PB - arXiv
DO - 10.48550/arxiv.2611.00271
UR - https://arxiv.org/abs/2611.00271
AB - We present a first-principles study of hydrogen-intercalated transition metal dichalcogenides (TMDs), examining the structural, thermodynamic, electronic and superconducting properties of distinct intercalation configurations. In most configurations, the two intercalated hydrogen atoms contribute two electrons per unit cell, creating a band gap and thus rendering the system semiconducting. Among the dynamically stable configurations there is one exception to this rule, with inherently metallic behavior. The pristine phases of these materials are known to exhibit a charge density wave instability, which is fully suppressed by specific hydrogen configurations. Moreover, the semiconducting structures can be metallized by hole doping, albeit that the superconducting critical temperatures (T_c) are vanishingly low. On the other hand, electron doping drives the T_c up to 25 K, by populating dense states above the gap. This finding can motivate further experimental exploration of superconductivity in hydrogen-intercalated TMDs through ionic-liquid gating or alkali co-intercalation.
ER -