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Design Consideration

Design Consideration

Designing a structure involves a series of considerations, primarily the material's ultimate strength, calculated through tests that measure changes under increased force until the material reaches its breaking point or limit. The ultimate load, where the material breaks, is divided by its original cross-sectional area, resulting in the ultimate normal stress or strength. The ultimate shearing stress is another significant factor taken into account.
The factor of safety is another key...

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Na₂ Ba[Na₂ Sn₂ S₇ ]: Structural Tolerance Factor-Guided NLO Performance Improvement.

Rui-An Li¹, Qian-Qian Liu¹, Xin Liu¹

¹Beijing Key Laboratory of Energy Conversion and Storage Materials, College of Chemistry, Beijing Normal University, 100875, Beijing, P. R. China.

Angewandte Chemie (International Ed. in English)

|December 21, 2022

Summary

Researchers developed new sulfides for infrared nonlinear optical (NLO) applications, achieving a balance between band gap and second-harmonic generation (SHG) properties. These materials show excellent NLO performance without mercury or arsenic.

Keywords:

Chalcogenides Nonlinear Optics Second-Harmonic Generation Structural Tolerance Factors

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Last Updated: Aug 16, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Published on: October 12, 2019

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Area of Science:

Materials Science
Inorganic Chemistry
Optics

Background:

High-performance infrared nonlinear optical (NLO) chalcogenides are scarce due to coupled band gap (Eg) and second-harmonic generation (SHG) properties.
Developing Hg- or As-free sulfides with balanced NLO properties is a significant challenge.

Purpose of the Study:

To synthesize and characterize novel sulfide compounds for advanced NLO applications.
To establish structure-property relationships for optimizing NLO performance in chalcogenides.

Main Methods:

Synthesis of eight new sulfide compounds: Na2Ba[(AgxNa1-x)2Sn2S7] (1, x=0; 1-series, x=0.1-0.6; Na2Ba[(Li0.58Na0.42)2Sn2S7], 1-0.6Li); Na2Sr[Cu2Sn2S7] (2); and Na2Ba[Cu2Sn2S7] (3).
Utilizing the structural tolerance factor to correlate chemical composition, crystal structure, and NLO properties.
Evaluation of optical band gap (Eg) and second-harmonic generation (SHG) efficiency.

Main Results:

Successful synthesis of eight new sulfide materials.
Demonstrated correlation between structural tolerance factor, composition, and NLO properties.
Compound 1 exhibits a large Eg (3.42 eV) and excellent NLO properties (SHG: 1.5×AGS; laser-induced damage threshold: 12×AGS).

Conclusions:

A balanced optimization of Eg and SHG was achieved in the new sulfide series.
The reported compounds represent the best performance among known Hg- or As-free sulfides to date.
The structural tolerance factor is a valuable tool for designing high-performance NLO materials.