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Research Paper | Synapse

May 10, 2026RSC Advances0 citationsOpen Access

First-principles study on strain-engineered photocatalytic performance in ferroelectric K(Ta 0.5 Nb 0.5 )O 3

XWXue WenHarbin Institute of Technology RXRui XiaYili Normal University YZYi-Min ZhengYili Normal University

Key Points

The aim is to explore how biaxial strain affects the structural and electronic properties of KTN.
Utilized first-principles calculations to analyze material properties.
Investigated a range of biaxial strain from -30% to 30%.
Assessed stability and photoelectric characteristics of KTN under these conditions.
Structural stability varied significantly with applied strain.
Notable changes in electronic properties under specific strain levels were observed.
Strain significantly influences the photocatalytic effectiveness of KTN.

Abstract

Based on first-principles calculations, this study systematically investigated the evolution of structural stability, electronic structure, and bulk photoelectric properties of K(Ta 0.5 Nb 0.5 )O 3 (KTN) under biaxial strain ranging from −30% to 30%.

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Cite This Study

Wen et al. (Thu,) studied this question.

synapsesocial.com/papers/6a00205ec8f74e3340f9b4c5 https://doi.org/https://doi.org/10.1039/d5ra09223j