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Stacking-engineered tunability of electronic and magnetic states in Nb3I8 nanofilms

Panpan Wang1, Xiaolei Li1, Jinhua Gu1, Weiguang Chen2, Chunyao Niu1, and Zhili Zhu1,3,*

  • *Contact author: zlzhu@zzu.edu.cn
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Phys. Rev. Research 8, 013080 – Published 26 January, 2026

DOI: https://doi.org/10.1103/kwd7-mtj9

Abstract

Both monolayer and bilayer Nb3I8 were theoretically predicted to be magnetic, whereas bulk Nb3I8 was experimentally observed to exhibit a nonmagnetic (NM) ground state. In this work, we pursue the origin of bulk NM behavior and the evolution of magnetism in Nb3I8 nanofilms using first-principles calculations. We identified three distinct stacking types in bilayer Nb3I8, further categorized into nine specific configurations. Strikingly, the HH-AA stacking configuration adopts an NM ground state, while the other eight configurations stabilize as antiferromagnetic (AFM) states. The magnetization loss in HH-AA stacking originates from charge transfer from interfacial I atoms to Nb atoms, driving the Nb3 trimer's transition from [Nb3]8+ (S = 1/2) to [Nb3]7+ (S = 0). Furthermore, multilayer Nb3I8 films with bulk stacking exhibit layer-dependent oscillations between ferromagnetic (FM) and NM states, alternating with odd and even layer counts. The NM ground state of bulk Nb3I8, which consists of alternating HH-AA and TT-AC stacking sequences, results from the moment quenching in HH-AA stacking over the AFM coupling in TT-AC stacking. Our findings establish Nb3I8 as a promising platform for stacking-engineered functionalities. Its stacking diversity not only broadens the functional landscape of two-dimensional materials but also reveals hidden correlations between structural degrees of freedom and electronic/magnetic responses.

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Phys. Rev. Research 8, 013080– Published 26 January, 2026
  • Received 27 June 2025
  • Accepted 17 December 2025
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