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<p>Calcium titanate is a well known perovskite for its potential use in photovoltaics and optoelectronics. This study briefly explored various properties of Mg<sub>x</sub>Ca<sub>1−x</sub>TiO<sub>3</sub> perovskites for applications in prominent modern electronic, thermoelectric and optical devices. The computational investigations were performed prior to the experimental work using Trans Blaha modified Becke Johnson approach under density functional theory framework. The crystallographic outcomes confirmed the pure cubic phase structure with space group 221-Pm3m in all compositions. Surface morphology presents uniform fibrous rod like features that became more compact and agglomerated at higher Mg containing compositions. Optical response was recorded with variation of energy and enhanced values of absorption and refractive index were observed. Thermoelectric measurements indicated sharp variations in electrical conductivity and figure of merit. The experimentally calculated value of band gap of host composition was observed as 1.98&#xa0;eV, which tend to vary with Mg content. The enhanced paramters of Mg containing compositions makes these prominent for advanced optoelectronic and thermoelectric applications.</p>

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Tuning thermoelectric and optical performance of calcium titanate perovskites by Mg content for photovoltaic and optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年4月3日

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  • Pervaiz Ahmad,
  • Awais Khalid,
  • Fawad Ali Shah,
  • Maria Khalil,
  • Murtaza Saleem

摘要

Calcium titanate is a well known perovskite for its potential use in photovoltaics and optoelectronics. This study briefly explored various properties of MgxCa1−xTiO3 perovskites for applications in prominent modern electronic, thermoelectric and optical devices. The computational investigations were performed prior to the experimental work using Trans Blaha modified Becke Johnson approach under density functional theory framework. The crystallographic outcomes confirmed the pure cubic phase structure with space group 221-Pm3m in all compositions. Surface morphology presents uniform fibrous rod like features that became more compact and agglomerated at higher Mg containing compositions. Optical response was recorded with variation of energy and enhanced values of absorption and refractive index were observed. Thermoelectric measurements indicated sharp variations in electrical conductivity and figure of merit. The experimentally calculated value of band gap of host composition was observed as 1.98 eV, which tend to vary with Mg content. The enhanced paramters of Mg containing compositions makes these prominent for advanced optoelectronic and thermoelectric applications.