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Imperfections in Crystal Structure: Non-Stoichiometric Defects

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Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...

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Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope

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Defect Diamond-Like d¹⁰ Metal Indium Selenium With Strong Second-Harmonic Generation and Enhanced Laser-Induced

Muhammad Zeeshan^1,2,3, Zhiyong Bai¹, Kaijie Xie^1,2,3

¹State Key Laboratory of Functional Crystal and Devices, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, P. R. China.

Small (Weinheim an Der Bergstrasse, Germany)

|May 17, 2026

Summary

New defect diamond-like chalcogenides, ZnIn2Se4 and CdIn2Se4, show strong nonlinear optical (NLO) properties. These materials offer excellent infrared transparency and high laser-induced damage thresholds for advanced NLO applications.

Keywords:

defective diamond‐like structure infrared nonlinear optical metal chalcogenides noncentrosymmetric crystal second‐harmonic generation

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Area of Science:

Materials Science
Solid State Physics
Optoelectronics

Background:

Developing advanced nonlinear optical (NLO) materials with strong second-harmonic generation (SHG), broad infrared (IR) transparency, and high laser-induced damage thresholds (LIDT) is critical for technological advancements.
Existing materials often struggle to simultaneously meet these demanding requirements, necessitating the exploration of novel material systems.

Purpose of the Study:

To investigate novel d10 metal indium selenides, specifically ZnIn2Se4 (ZISe) and CdIn2Se4 (CISe), as potential IR NLO materials.
To evaluate their SHG efficiency, IR transmission range, LIDT, and the underlying structural factors contributing to their NLO performance.

Main Methods:

Synthesis and characterization of ZISe and CISe with a defect diamond-like structure.
Experimental measurement of SHG efficiency, IR transparency (2.5-25 µm), and LIDT.
Theoretical calculations to understand the role of defects and structural ordering in NLO properties.

Main Results:

ZISe and CISe exhibit SHG efficiencies 2.7 and 1.3 times that of AGS, respectively, with achieved phase-matching due to reinforced birefringence.
Both materials demonstrate good IR transparency and significantly enhanced LIDTs (4.1 and 2.9 times that of AGS, respectively).
Theoretical analysis identifies cation vacancy defects and ordered tetrahedral units as key contributors to the superior NLO performance.

Conclusions:

Defect diamond-like chalcogenides represent a promising new class of materials for IR NLO applications.
ZISe and CISe showcase a compelling combination of high SHG, broad IR transparency, and excellent LIDT.
This study provides a foundation for the rational design of future high-performance NLO materials.