article · Ceramics International
Sr-doped barium titanate perovskites were examined across several strontium concentrations using both computational modelling and laboratory experimentation. Introducing strontium triggers a structural shift from a ferroelectric tetragonal phase to a paraelectric cubic phase, alongside an increase in material grain size. While key piezoelectric metrics such as remnant polarisation, the piezoelectric coefficient, and the piezoelectric constant align across theoretical and experimental tests, the addition of strontium reduces both the Curie temperature and the electromechanical coupling factor. Consequently, strontium doping limits the material suitability for conventional piezoelectric devices. However, polarisation-electric field hysteresis measurements indicate promise for energy storage applications via residual and saturation polarisation. In addition, strontium incorporation narrows the electronic band gap, revealing possible utility in semiconductor devices, solar cells, and optoelectronics.
Understanding how chemical doping alters perovskite materials helps guide their deployment in advanced technology. By showing that strontium reduces piezoelectric capability while enhancing energy storage traits and narrowing the electronic band gap, this research clarifies trade-offs for engineers selecting functional materials for electronic, photovoltaic, and energy storage systems.
The findings point toward early-stage applications in energy storage devices, solar cells, optoelectronics, and semiconductors. Device engineers and materials developers working on capacitors or photovoltaic components could utilise these property shifts to tune functional ceramics. However, the work represents early laboratory-scale synthesis and computational modelling, meaning practical commercial deployment remains distant and will require device-level prototyping and stability testing.
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This study combines first-principles Density Functional Theory (DFT) calculations and experimental analysis to investigate the impact of Sr-doping on the structural, electronic, and piezoelectric properties of Ba 1-x Sr x TiO 3 (BST) perovskites at different Sr concentrations (x = 0, 0.125, 0.25 theoretically; x = 0, 0.1, 0.125, 0.15, 0.2, 0.25 experimentally). Theoretical results using the Wien2K package show that increasing Sr content induces a phase shift from tetragonal phase (ferroelectric) to cubic phase (paraelectric), confirmed by XRD analysis, which also reveals an increase in grain size. Key piezoelectric parameters, including remnant polarization (P r ), piezoelectric coefficient (e 33 ), and piezoelectric constant (d 33 ), theoretical predictions closely align with experimental findings. With Sr addition, Curie temperature and electromechanical coupling factor kp (%) decrease, minimizing BST's applicability for piezoelectric applications. Nonetheless, P-E hysteresis analysis highlights its potential for energy storage due to residual and saturation polarization. Electronic studies indicate that Sr doping narrows the band gap, suggesting BST’s promise for optoelectronic, solar cell, and semiconductor applications. These findings demonstrate the multifaceted potential of Sr-doped BaTiO 3 , driven by Sr's influence on its structural, piezoelectric, ferroelectric, and electronic properties.
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DOI: 10.1016/j.ceramint.2025.03.069
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