Breaking through the “3.0 eV wall” of energy band gap in mid-infrared nonlinear optical rare earth chalcogenides by charge-transfer engineering,Materials Horizons

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Breaking through the “3.0 eV wall” of energy band gap in mid-infrared nonlinear optical rare earth chalcogenides by charge-transfer engineering
Materials Horizons ( IF 12.2 ) Pub Date : 2021-06-22 , DOI: 10.1039/d1mh00562f
Dajiang Mei ₁ , Wangzhu Cao , Naizheng Wang , Xingxing Jiang , Jun Zhao , Weikang Wang , Junhui Dang , Shiyan Zhang , Yuandong Wu , Pinhua Rao , Zheshuai Lin

Affiliation

Increasing the energy band gap under the premise to maintain a large nonlinear optical (NLO) response is a challenging issue for the exploration and molecular design of mid-infrared nonlinear optical crystals. Utilizing a charge-transfer engineering method, we designed and synthesized a rare earth chalcogenide, KYGeS₄. With an NLO effect as large as that in AgGaS₂, KYGeS₄ breaks through the limitation of energy band gap, i.e., the “3.0 eV wall”, in NLO rare earth chalcogenides, and thus exhibits an excellent comprehensive NLO performance. First-principles electronic structure analysis demonstrates that the large band gap in KYGeS₄ is ascribed to the decreased covalency of Y–S bonds by transferring charge from [YS₇] to [GeS₄] polyhedra. The charge-transfer engineering strategy would have significant implications for the exploration of good-performance NLO crystals.

中文翻译：

通过电荷转移工程突破中红外非线性光学稀土硫族化物能带隙“3.0 eV壁”

在保持大的非线性光学（NLO）响应的前提下增加能带隙是中红外非线性光学晶体的探索和分子设计的一个具有挑战性的问题。利用电荷转移工程方法，我们设计并合成了稀土硫属化物KYGeS ₄。KYGeS ₄具有与AgGaS ₂一样大的NLO效应，突破了NLO稀土硫族化物中能带隙的限制，即“3.0 eV壁”，从而表现出优异的综合NLO性能。第一性原理电子结构分析表明KYGeS ₄中的大带隙归因于通过将电荷从 [YS ₇ ] 转移到 [GeS ₄ ] 多面体，Y-S 键的共价性降低。电荷转移工程策略对探索高性能 NLO 晶体具有重要意义。

更新日期：2021-07-09

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