First-principles investigation of optoelectronic, thermoelectric, and photocatalytic properties of Ca ₃ Zr _{1− x}

A combined experimental and first-principles investigation was carried out to study the structural, vibrational, microstructural, electronic, optical, photocatalytic, and thermoelectric properties of Ca ₃ Zr _{1− x} Sn _x Si ₂ O ₉ ( x = 0, 0.5, 1).