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<p>In this work, we provide comprehensive first-principles insights into the structural, elastic, electronic, and optoelectronic characteristics of layered LiNbCh<sub>2</sub> (Ch = O, S, Se) chalcogenides. Elastic analysis confirms mechanical stability and uncovers a systematic softening and anisotropy trend across the series, with all compounds displaying brittle behavior. Electronic band structure calculations reveal a semiconducting nature, where LiNbO<sub>2</sub> hosts a direct band gap, while LiNbS<sub>2</sub> and LiNbSe<sub>2</sub> exhibit indirect gaps. Optical investigations uncover pronounced anisotropy and birefringence, with LiNbO<sub>2</sub> showing strong ultraviolet absorption, positioning it as a promising candidate for UV photodetection. Conversely, LiNbS<sub>2</sub> and LiNbSe<sub>2</sub> exhibit absorption in the visible range, underlining their potential for next-generation optoelectronic and photovoltaic applications.</p>

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Next-generation LiNbCh2 (Ch = O, S, Se) chalcogenides: Ab initio insights into optoelectronic properties

  • 期刊论文

  • 发表日期：

    2026年3月26日

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  • Ishak Mebarkia,
  • Mohamed Khedidji,
  • Rachid Belkada

摘要

In this work, we provide comprehensive first-principles insights into the structural, elastic, electronic, and optoelectronic characteristics of layered LiNbCh2 (Ch = O, S, Se) chalcogenides. Elastic analysis confirms mechanical stability and uncovers a systematic softening and anisotropy trend across the series, with all compounds displaying brittle behavior. Electronic band structure calculations reveal a semiconducting nature, where LiNbO2 hosts a direct band gap, while LiNbS2 and LiNbSe2 exhibit indirect gaps. Optical investigations uncover pronounced anisotropy and birefringence, with LiNbO2 showing strong ultraviolet absorption, positioning it as a promising candidate for UV photodetection. Conversely, LiNbS2 and LiNbSe2 exhibit absorption in the visible range, underlining their potential for next-generation optoelectronic and photovoltaic applications.