Citation: Yun-Yun WANG, Yu-Ze ZHANG, Jian-Wei WEI, Hui ZENG, Ming ZHAO, Chuan YANG, Wen-Lin FENG, Zeng-Wei MA. First Principles Calculation on Photoelectric Properties of Cs2TiBr6 by Substitution Doping with Cl and Pd[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(5): 884-890. doi: 10.11862/CJIC.2022.102 shu

First Principles Calculation on Photoelectric Properties of Cs2TiBr6 by Substitution Doping with Cl and Pd

  • Corresponding author: Jian-Wei WEI, redskywei@cqut.edu.cn
  • Received Date: 25 December 2021
    Revised Date: 21 March 2022

Figures(5)

  • The all-inorganic lead-free perovskite Cs2TiBr6 has the advantages of good optoelectronic properties, adjustable bandgap, and environmental friendliness. It is a kind of light-absorbing material with great potential. To improve the related properties of Cs2TiBr6, the first-principles-based method was used to study the structure of Pd and Cl doped Cs2TiBr6 perovskite. The results show that the impurity band was generated after replacing Ti with Pd, which transforms the original indirect bandgap Cs2TiBr6 into a direct bandgap material. After doping with 25.0% Pd, the bandgap value of the crystal was reduced by 26%, and the absorption capacity of the doped crystal in the nearultraviolet region of 320-415 nm was enhanced by about 50%. In the infrared and near-infrared regions of 645-900 nm, the light absorption capacity was enhanced by about 134%. On this basis, when Cl was co-doped with 25.0% Pd, Cl doping can reduce the formation energy of Pd by about 9% based on single doping, and the position of Cl doping also affects the photoelectric properties of the material.
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