Structural Determination and Nonlinear Optical Properties of New 1T’’’-Type MoS2 Compound,Journal of the American Chemical Society

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Structural Determination and Nonlinear Optical Properties of New 1T’’’-Type MoS2 Compound
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2019-01-02 , DOI: 10.1021/jacs.8b12133
Yuqiang Fang _{1,

2} , Xiaozong Hu ₃ , Wei Zhao ₁ , Jie Pan ₁ , Dong Wang ₁ , Kejun Bu _{1,

2} , Yuanlv Mao _{1,

2} , Shufen Chu ₄ , Pan Liu ₄ , Tianyou Zhai ₃ , Fuqiang Huang _{1,

5}

Affiliation

Noncentrosymmetric MoS2 semiconductors (1H, 3R) possess not only novel electronic structures of spin-orbit coupling (SOC) and valley polarization but also remarkable nonlinear optical effects. A more interesting noncentrosymmetric structure, the so-called 1T‴-MoS2 layers, was predicted to be built up from [MoS6] octahedral motifs by theoreticians, but the bulk 1T‴ MoS2 or its single crystal structure has not been reported yet. Here, we have successfully harvested 1T‴ MoS2 single crystals by a topochemical method. The new layered structure is determined from single-crystal X-ray diffraction. The crystal crystallizes in space group P31m with a cell of a = b = 5.580(2) Å and c = 5.957(2) Å, which is a √3 a × √3 a superstructure of 1T MoS2 with corner-sharing Mo3 triangular trimers observed by the STEM. 1T‴ MoS2 is verified to be semiconducting and possesses a band gap of 0.65 eV, different from metallic nature of 1T or 1T' MoS2. More surprisingly, the 1T‴ MoS2 does show strong optical second-harmonic generation signals. This work provides the first layered noncentrosymmetric semiconductor of edge-sharing MoS6 octahedra for the research of nonlinear optics.

中文翻译：

新型1T'''型MoS2化合物的结构测定和非线性光学性质

非中心对称 MoS2 半导体 (1H, 3R) 不仅具有自旋轨道耦合 (SOC) 和谷极化的新型电子结构，而且还具有显着的非线性光学效应。理论家预测，一种更有趣的非中心对称结构，即所谓的 1T‴-MoS2 层是由 [MoS6] 八面体基序构成的，但尚未报道大量的 1T‴ MoS2 或其单晶结构。在这里，我们通过拓扑化学方法成功地收获了 1T‴ MoS2 单晶。新的层状结构是由单晶 X 射线衍射确定的。晶体在空间群 P31m 中结晶，晶胞 a = b = 5.580(2) Å 和 c = 5.957(2) Å，它是 √3 a × √3 a 1T MoS2 的超结构，具有共享角的 Mo3 三角形三聚体通过 STEM 观察。1T‴ MoS2 已被证实是半导体性的，其带隙为 0.65 eV，与 1T 或 1T' MoS2 的金属性质不同。更令人惊讶的是，1T‴ MoS2 确实显示出强烈的光学二次谐波生成信号。这项工作为非线性光学的研究提供了第一个共享边缘 MoS6 八面体的层状非中心对称半导体。

更新日期：2019-01-02

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