Impact of alkaline-earth doping on the mechanical, electronic, optical and photocatalytic properties of CsPb0.875AE0.125Br3 (AE = Be, Mg, Ca, Sr and Ba): Insights from DFT perspective

Abstract

Density functional theory was used to examine the stability, mechanical properties, photoelectric properties, and photocatalytic performance of the inorganic perovskite CsPbBr3 (AE = Be, Mg, Ca, Sr, and Ba) in order to enhance its properties and lessen the presence of lead. The predicted band gap values (1.31–2.06 eV) were quite close to the optimal band gap for photoelectric conversion. Additionally, CsPb0.875Sr0.125Br3 has effective electron and hole masses that are significantly lower than those of CsPbBr3 in its original form, making it a better candidate for carrier transport. All CsPb0.875AE0.125Br3 materials are mechanically stable and exhibit favorable all-around characteristics. And it has a lower energy loss function and reflectivity in the visible light spectrum, which helps the conversion efficiency. According to the sideband potential and variances in the hole and electron effective masses, CsPb0.875Ca0.125Br3, CsPb0.875Sr0.125Br3, and CsPb0.875Ba0.125Br3 all have a tremendous potential for improving photocatalytic performance and converting solar energy into chemical energy.