Unveiling the Direct Piezoelectric Effect on Piezo-phototronic Coupling in Ferroelectrics: First Principle Study Assisted Experimental Approach

Koyal Suman Samantaray; Sourabh Kumar; P Maneesha; Dilip Sasmal; Suresh Chandra Baral; B. R. Vaishnavi Krupa; Arup Dasgupta; K Harrabi; A Mekki; Somaditya Sen

arXiv · 2405.09830

Unveiling the Direct Piezoelectric Effect on Piezo-phototronic Coupling in Ferroelectrics: First Principle Study Assisted Experimental Approach

Koyal Suman Samantaray·Sourabh Kumar·P Maneesha·Dilip Sasmal·Suresh Chandra Baral·B. R. Vaishnavi Krupa·Arup Dasgupta·K Harrabi·A Mekki·Somaditya Sen

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Abstract

A new study explores the distinct roles of spontaneous polarization and piezoelectric polarization in piezo-phototronic coupling. This investigation focuses on differences in photocatalytic and piezo-photocatalytic performance using sodium bismuth titanate (NBT), a key ferroelectric material. The research aims to identify which type of polarization has a greater influence on piezo-phototronic effects. A theoretical assessment complements the experimental findings, providing additional insights. This study explores the enhanced piezo-phototronic performance of electrospun nanofibers compared to sol-gel particles under different illumination conditions (11W UV, 250W UV, and natural sunlight). Electrospun nanofibers exhibited a rate constant (k) improvement of 2.5 to 3.75 times, whereas sol-gel particles showed only 1.3 to 1.4 times higher performance when ultrasonication was added to photocatalysis. Analysis using first-principle methods revealed that nanofibers had an elastic modulus (C33) about 2.15 times lower than sol-gel particles, indicating greater flexibility. The elongation of lattice along z-axis in the case of nanofibers reduced the covalency in the Bi-O and Ti-O bonds. These structural differences led to reduced spontaneous polarization and piezoelectric stress coefficients (e31 & e33). Despite having lower piezoelectric stress coefficients, higher flexibility in nanofibers led to a higher piezoelectric strain coefficient, 2.66 and 1.97 times greater than sol-gel particles, respectively. This improved the piezo-phototronic coupling for nanofibers.

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Koyal Suman Samantaray, Sourabh Kumar, P Maneesha, Dilip Sasmal, Suresh Chandra Baral, B. R. Vaishnavi Krupa, Arup Dasgupta, K Harrabi, A Mekki, Somaditya Sen. 2024-05-16. Unveiling the Direct Piezoelectric Effect on Piezo-phototronic Coupling in Ferroelectrics: First Principle Study Assisted Experimental Approach. https://arxiv.org/abs/2405.09830

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