Exceptional Pbs/Cspbcl3 Heterostructure Based on the Structural, Electronic and Optical Properties of Pbs/Cspbx3(X=Cl, Br, I)

Abstract

The construction of heterojunctions between near-infrared optoelectronic materials and another type of material holds promising potential for enhancing the performance of VIS-NIR optoelectronic materials. In this paper, the properties and theoretical calculations are carried out by using the near-infrared photoelectric material PbS and the perovskite material CsPbX3(X=Cl, Br, I) to build heterostructures. The appropriate lattice mismatch rates (4.5%, 2% and 4.6%) between PbS and CsPbX3(X=Cl, Br, I) ensure the feasibility of constructing PbS/CsPbX3(X=Cl, Br, I) heterogeneous structures. Electronic properties calculations reveal physical mechanisms that improve luminous efficiency. Notably, the I-type band alignment(-5.02eV PbS/CsPbCl3> PbS/CsPbBr3 in this range, and the experimental data and literature reviewed show that the heterostructure of PbS/CsPbI3 is difficult to synthesize, and in terms of comprehensive stability, charge density transfer and optical properties, PbS/CsPbCl3 has the best performance. Under the premise of ensuring stability, different light absorption characteristics can be achieved by adjusting the composition of halogen atoms in PbS/CsPbCl3. This study provides a theoretical basis for enhancing the performance of PbS/CsPbX3(X=Cl, Br, I) heterostructures in VIS-NIR optoelectronic materials through investigations of their electronic and optical properties. It provides a promising approach for the design of high-performance VIS-NIR heterogeneous structural materials.

Keywords: First-principles calculations, heterogeneous structure, PbS/CsPbX3(X=Cl, Br, I), Electronic properties, Optoelectronic properties