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

Yun-Yun WANG ^{1, 2} ,
Yu-Ze ZHANG ^{1, 2} ,
Jian-Wei WEI ^1,, ,
Hui ZENG ² ,
Ming ZHAO ¹ ,
Chuan YANG ¹ ,
Wen-Lin FENG ¹ ,
Zeng-Wei MA ¹

1.
Science of College, Chongqing University of Technology, Chongqing 400054, China
2.
School of Electronic and Optical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

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.
- perovskite,
- density functional theory,
- co-doping,
- optical properties
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First Principles Calculation on Photoelectric Properties of Cs2TiBr6 by Substitution Doping with Cl and Pd

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