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<p>The study of optoelectronic properties of two-dimensional materials is currently a highly popular research direction in the field of materials science. To enrich and expand the application scope of the newly synthesized two-dimensional materials MA<sub>2</sub>N<sub>4</sub> (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si), we employed first-principles calculations to investigate the effects of A-site substitution on the structural and optoelectronic properties of MA<sub>2</sub>N<sub>4</sub>. Semiconductors are selected by suitable band gaps, then verify their stability by phonon spectrum. 17 kinds materials with potential photocatalytic properties are selected, and their related photoelectric properties are explained and find the A-site substitution can effectively promote the photoelectric properties of MA<sub>2</sub>N<sub>4</sub> materials. Using OER to verify the materials with effective photocatalytic properties and find that MoC<sub>2</sub>N<sub>4</sub>, WC<sub>2</sub>N<sub>4</sub>, ZrSi<sub>2</sub>N<sub>4</sub>, ZrGe<sub>2</sub>N<sub>4</sub> and HfGe<sub>2</sub>N<sub>4</sub> are the efficient materials for photocatalytic water splitting to release of oxygen.</p>

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Electronic structure engineering and photocatalytic potential of MA2N4 two-dimensional materials: a first-principles perspective

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月27日

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  • Dan Hong,
  • Qi-Jun Liu,
  • Tao Jiang,
  • Hui Liu,
  • Zheng-Tang Liu,
  • Yu-Lan Ren

摘要

The study of optoelectronic properties of two-dimensional materials is currently a highly popular research direction in the field of materials science. To enrich and expand the application scope of the newly synthesized two-dimensional materials MA2N4 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si), we employed first-principles calculations to investigate the effects of A-site substitution on the structural and optoelectronic properties of MA2N4. Semiconductors are selected by suitable band gaps, then verify their stability by phonon spectrum. 17 kinds materials with potential photocatalytic properties are selected, and their related photoelectric properties are explained and find the A-site substitution can effectively promote the photoelectric properties of MA2N4 materials. Using OER to verify the materials with effective photocatalytic properties and find that MoC2N4, WC2N4, ZrSi2N4, ZrGe2N4 and HfGe2N4 are the efficient materials for photocatalytic water splitting to release of oxygen.