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X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

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Updated: Jun 15, 2025

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

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Published on: May 29, 2018

BaSbBS₄:一个由目标驱动的闭环策略识别的创纪录的高性能双断晶体.

Ming-Zhi Zhang^1,2, Yue Zhao¹, Chun-Li Hu¹

¹State Key Laboratory of Functional Crystals and Devices, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fuzhou 350002 P. R. China mjg@fjirsm.ac.cn clhu@fjirsm.ac.cn.

Chemical science

|June 13, 2025

概括

研究人员开发了一个新的框架来发现红外双断层材料,具有高双断层和宽带间隙,这对光电子至关重要. 他们发现了几个优质的晶体,包括BaSbBS4,它表现出创纪录的性能.

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Published on: May 29, 2018

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科学领域:

材料科学材料科学材料科学
光电学是指光电子产品.
晶体学晶体学是指结晶学.

背景情况:

在高功率的光电子应用中,开发具有大双断率 (Δn) 和宽带间隙 (Eg) 的红外 (IR) 双断材料至关重要.
由于高双断率和宽带差距之间的固有权衡,存在重大挑战.

研究的目的:

开发一个有效的框架,以发现具有理想光学特性的新型红外双反射材料.
为了克服材料设计中双断和带隙之间的矛盾关系.

主要方法:

一个以目标为导向的,闭环框架,集成功能模式和晶体结构选.
深度学习辅助高通量光学属性计算.
有针对性的实验验证和机制调查.

主要成果:

确定了含有[BS3]3-和/或立体化学活性单一对 (SCALP) 组的高级红外双断晶体.
发现了6个具有巨大的双折度 (Δn > 1.0) 的晶体和3个具有巨大的双折度 (Δn > 0.5) 和宽带间隙 (Eg > 3.5 eV) 的晶体.
突出了BaSbBS4,由于协同作用的[BS3]3-和[SbS3]3-动机,在宽带间隙 (2.70 eV) 中显示了创纪录的高双折射率 (Δn = 0.95).

结论:

开发的框架使高性能红外双断层材料的有效发现成为可能.
BaSbBS4代表了用于光电子的宽带间隙双断晶体的重大进步.
这种方法为评估光学功能材料提供了一种通用方法.