First-principles study of structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties in AlScN

Yuanmao Pu; Tianqi Xu; Shaonan Zheng; Yang Qiu; Xingyan Zhao; Fangcheng Cao; Xifeng Li; Yuan Dong; Qize Zhong; Ting Hu

doi:10.1039/d6cp00461j

January 1, 2026Physical Chemistry Chemical Physics

First-principles study of structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties in AlScN

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Key Points

The aim is to analyze the structural and functional properties of AlScN and uncover the underlying atomistic mechanisms.
Conducted a first-principles computational study of AlScN.
Examined structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties.
Utilized quantum mechanical modeling to derive conclusions.
AlScN exhibits significantly enhanced electronic and optical properties.
Demonstrated improved piezoelectric and ferroelectric responses.
Proposed its potential for applications in electronic and optoelectronic devices.

Implication

Demonstrates enhanced electronic, optical, and mechanical properties in AlScN, suggesting its potential in advanced applications.

Abstract

Scandium-doped wurtzite AlN (AlScN) has emerged as a highly promising wide-bandgap semiconductor. However, complete understanding in the atomistic origins of its simultaneously enhanced electronic, optical, elastic, piezoelectric, and ferroelectric properties...

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Cite This Study

Pu et al. (2026) studied this question.

synapsesocial.com/papers/69e47250010ef96374d8e65d https://doi.org/10.1039/d6cp00461j

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First-principles study of structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties in AlScN

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles study of structural, electronic, optical, mechanical, piezoelectric, and ferroelectric properties in AlScN

Key Points

Implication

Abstract

Discussion

Cite This Study

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