Electronic Properties and Carrier Trapping in Bi and Mn Co-doped CsPbCl3 Perovskite.

Damiano Ricciarelli,Edoardo Mosconi,Olivia Bizzarri,Filippo De Angelis,Boualem Merabet

doi:10.1021/acs.jpclett.0c01567

Abstract

Metal halide perovskites exhibit impressive optoelectronic properties with applications in solar cells and light-emitting diodes. Co-doping the high-band gap CsPbCl3 perovskite with Bi and Mn enhances both material stability and luminescence, providing emission on a wide spectral range. To discuss the role of Bi3+ and Mn2+ dopants in tuning the CsPbCl3 perovskite energy levels and their involvement in carrier trapping, we report state-of-the-art hybrid density functional theory calculations, including spin–orbit coupling. We show that co-doping the perovskite with Bi and Mn delivers essentially the sum of the electronic properties of the single dopants, with no significant interaction or the preferential mutual location of them. Furthermore, we identify the structural features and energetics of transitions of electrons trapped at Bi and holes trapped at Mn dopant ions, respectively, and discuss their possible role in determining the optical properties of the co-doped perovskite.

Highlights

Metal halide perovskites exhibit impressive optoelectronic properties with applications in solar cells and light-emitting diodes
A lthough metal halide perovskite semiconductors[1,2] have recently emerged as inexpensive absorber layers in solar cells,[3−5] these materials have shown high mobility,[6−8] narrow band emission, a tunable band gap,[9−12] photon recycling,[13] and bright emission,[14] features that are appealing for solid state lighting applications
Computational analyses highlighting the presence of deep traps associated with Bi in doped MAPbI3 perovskites, which are responsible for the modified optical properties.[23]

Summary

Introduction

Metal halide perovskites exhibit impressive optoelectronic properties with applications in solar cells and light-emitting diodes. Given the relevance of Mn/Bi co-doped CsPbCl3 perovskite for optoelectronics applications, we report here DFT calculations of individual Mn2+- and Bi3+-doped perovskites and those of co-doped systems to provide a quantitative understanding of the electronic and structural properties of these materials with inference to the possible carrier trapping at the dopant sites.

Results

Conclusion