A Hybrid Functional Study on Perovskite-Based Compounds CsPb1-αZnαI3-βXβ (X = Cl or Br)

Junli Chang; Qi Wu; Chun-Hong Gao; Yuhong Huang; Meng Ju; Guangzhao Wang; Hongkuan Yuan; Hong Chen

doi:10.1021/acs.jpclett.2c01239

A Hybrid Functional Study on Perovskite-Based Compounds CsPb_1-αZn_αI_3-βX_β (X = Cl or Br)

J Phys Chem Lett. 2022 Jun 30;13(25):5900-5909. doi: 10.1021/acs.jpclett.2c01239. Epub 2022 Jun 21.

Authors

Junli Chang¹, Qi Wu¹, Chun-Hong Gao¹, Yuhong Huang¹, Meng Ju¹, Guangzhao Wang², Hongkuan Yuan¹, Hong Chen^{1

3}

Affiliations

¹ School of Physical Science and Technology, Chongqing Key Laboratory of Micro & Nano Structure Optoelectronics, Southwest University, Chongqing 400715, People's Republic of China.
² Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, People's Republic of China.
³ Key Laboratory of Luminescent and Real-Time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, People's Republic of China.

PMID: 35729749
DOI: 10.1021/acs.jpclett.2c01239

Abstract

Inorganic perovskites have attracted a great deal of attention because of their stability. Unfortunately, a weak optical response and the toxicity of lead are hampering their development. Motivated by these facts, we focus herein on the perovskite-based doped series CsPb_1-αZn_αI_3-βX_β (X = Cl or Br). The geometric structures and the electronic and optical properties of CsPb_1-αZn_αI_3-βX_β (X = Cl or Br) are investigated systematically by hybrid functional theory. Analysis of the electronic properties indicates that Zn/Cl/Br mono-doping and co-doping efficiently tune bandgaps. Moreover, we find that the ability to obtain electrons for CsPb_0.625Zn_0.375I₂Cl is superior to the abilities of the others, which implies a stronger electron transition. In addition, CsPb_0.625Zn_0.375I₂Cl and CsPb_0.625Zn_0.375I₂Br show stronger visible-light responses in the range of 467-780 nm. Both CsPb_0.625Zn_0.375I₂Cl and CsPb_0.625Zn_0.375I₂Br are hence good choices for photovoltaic applications. Furthermore, the physically accessible region is also explored herein. These findings shed new light on the design of highly efficient and low-lead perovskite-based optoelectronic materials.