A comparative DFT assessment of the mechanical, elastic, electronic, and optical parametric study of perovskites CsPbX3 for opto-electronic applications

Abstract

Perovskites, specifically CsPbX3 (X= F, Cl, Br, I), are gaining attention for their remarkable optoelectronic features, suitable for applications like solar cells, LEDs, and photodetectors. Utilizing Density Functional Theory (DFT), this study explores CsPbX3's electronic, mechanical, and optical properties. CsPbI3 and CsPbBr3 exhibit ideal electronic traits with a large band gap and excellent optical features, making them optimal for solar cells and LEDs. CsPbF3 stands out for superior mechanical properties, ideal for applications like scintillators. Overall, CsPbI3 and CsPbBr3 excel in electronic and optical aspects, while CsPbF3 is mechanically robust.