Ba3.5Cu7.55In1.15Se9: A Wide-Bandgap Copper Indium Selenide Reveals Strong Luminescence and Third-Harmonic Generation

Yu Hsuan Su, Wei Liang Chen, Hye Ryung Byun, Yu Fu Zhang, Min Rui Zhuang, Yu Cih Lin, Chung Kai Chang, Po Yuan Wang, Che Cheng Lin, Kuang I. Lin, Hsin Kuan Liu, Min Kai Lee, Joon I. Jang, Yu Ming Chang, Kuei Fang Hsu

Research output: Contribution to journalArticlepeer-review


A new copper indium selenide, Ba3.5Cu7.55In1.15Se9, was synthesized by the KBr flux reaction at 800 °C. The compound crystallizes with orthorhombic Pnma, a = 46.1700(12) Å, b = 4.26710(10) Å, c = 19.8125(5) Å, and Z = 8. The structural framework mainly consists of four sites of cubane-type defective M4Se3 (M = Cu, Cu/In) units with disordered Cu+/In3+ ions present at the part corner of each unit. The single crystal emits intense photoluminescence at 657 nm with a relative quantum yield (RQY) 0.2 times that of rhodamine 6G powder. The compound belongs to a direct band gap at 1.91 eV, analyzed by Tauc’s plot, and the energy is close to the PL position. The Hall effect measurement on a pressed pellet reveals an n-type conductivity with a carrier concentration of 3.358 × 1017 cm-3 and a mobility of 24.331 cm2 V-1 s-1. Furthermore, the compound produces a strong nonlinear third-harmonic generation (THG), with an χS(3) value of 1.3 × 105 pm2/V2 comparable to 1.6 × 105 pm2/V2 for AgGaSe2 measured at 800 nm.

Original languageEnglish
Pages (from-to)1570-1579
Number of pages10
JournalInorganic Chemistry
Issue number4
Publication statusPublished - 2023 Jan 30

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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