Stabilization of the Polar Structure and Giant Second-Order Nonlinear Response of Single Crystal γ-NaAs0.95Sb0.05Se2

Abishek K. Iyer, Jingyang He, Hongyao Xie, Devin Goodling, Duck Young Chung, Venkatraman Gopalan, Mercouri G. Kanatzidis

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12 Scopus citations


The dearth of suitable materials significantly restricts the practical development of infrared (IR) laser systems with highly efficient and broadband tuning. Recently, γ-NaAsSe2 is reported, and it exhibits a large nonlinear second-harmonic generation (SHG) coefficient of 590 pm V−1 at 2 µm. However, the crystal growth of γ-NaAsSe2 is challenging because it undergoes a phase transition to centrosymmetric δ-NaAsSe2. Herein, the stabilization of non-centrosymmetric γ-NaAsSe2 by doping the As site with Sb, which results in γ-NaAs0.95Sb0.05Se2 is reported. The congruent melting behavior is confirmed by differential thermal analysis with a melting temperature of 450 °C and crystallization temperature of 415 °C. Single crystals with dimensions of 3 mm × 2 mm are successfully obtained via zone refining and the Bridgman method. The purification of the material plays a significant role in crystal growth and results in a bandgap of 1.78 eV and thermal conductivity of 0.79 Wm−1 K−1. The single-crystal SHG coefficient of γ-NaAs0.95Sb0.05Se2 exhibits an enormous value of |d11| = 648 ± 74 pm V−1, which is comparable to that of γ-NaAsSe2 and ≈20× larger than that of AgGaSe2. The bandgap of γ-NaAs0.95Sb0.05Se2 (1.78 eV) is similar to that of AgGaSe2, thus rendering it highly attractive as a high-performing nonlinear optical material.

Original languageEnglish (US)
Article number2211969
JournalAdvanced Functional Materials
Issue number9
StatePublished - Feb 23 2023

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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