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<p>The physical properties of chiral crystals are inherently tied to their structural handedness, making external control of chirality a key challenge for functional materials design. However, the ability to select between structural enantiomers remains challenging, both theoretically and experimentally. In this work, we demonstrate a two-step pathway for enantiomer selectivity in layered chiral NbOX<sub>2</sub> (X = Cl, Br, I) crystals based on photostriction-driven phase transitions. Ab-initio simulations reveal that optical excitation is capable of inducing a structural phase transition in NbOX<sub>2</sub> from the monoclinic (<i>C</i>2) ground state to the higher-symmetry (<i>C</i>2/<i>m</i>) structure. In the resulting transient high-symmetry state, an applied electric field breaks the residual inversion-symmetry degeneracy, selectively stabilizing one enantiomeric final state configuration over the other. Our results establish a combined optical-electrical control scheme for chiral materials, enabling reversible and non-contact enantiomer selection with potential applications in ultrafast switching, optoelectronics, and chiral information storage.</p>

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Photostriction-driven phase transition in layered chiral NbOX2 crystals: electrical-field-controlled enantiomer selectivity

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月26日

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  • Jorge Cardenas-Gamboa,
  • Martin Gutierrez-Amigo,
  • Aritz Leonardo,
  • Gregory A. Fiete,
  • Juan L. Mañes,
  • Jeroen van den Brink,
  • Claudia Felser,
  • Maia G. Vergniory

摘要

The physical properties of chiral crystals are inherently tied to their structural handedness, making external control of chirality a key challenge for functional materials design. However, the ability to select between structural enantiomers remains challenging, both theoretically and experimentally. In this work, we demonstrate a two-step pathway for enantiomer selectivity in layered chiral NbOX2 (X = Cl, Br, I) crystals based on photostriction-driven phase transitions. Ab-initio simulations reveal that optical excitation is capable of inducing a structural phase transition in NbOX2 from the monoclinic (C2) ground state to the higher-symmetry (C2/m) structure. In the resulting transient high-symmetry state, an applied electric field breaks the residual inversion-symmetry degeneracy, selectively stabilizing one enantiomeric final state configuration over the other. Our results establish a combined optical-electrical control scheme for chiral materials, enabling reversible and non-contact enantiomer selection with potential applications in ultrafast switching, optoelectronics, and chiral information storage.