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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 120, 2022 - Issue 22
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Research Article

The electronic and optical properties of Cs2 Ti1-xBxI6(B=Sn, Te, Se) with first principle method

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Article: e2129785 | Received 02 Apr 2022, Accepted 14 Jun 2022, Published online: 01 Oct 2022
 

Abstract

Lead-free halide perovskite is regarded as the most promising light-harvesting material for solar cells recently. In this work, the properties of Cs2Ti1xBxI6 (B=Sn, Te, Se) were investigated with first principle method based on density functional theory. The results show that Cs2Ti1xSnxI6 is an excellent photoelectric material in the sunlight. When the doping concentration was over 50%, Cs2Ti1xSexI6 and Cs2Ti1xTexI6 have direct–indirect band gap transition. The values of energy gap, density of states and optical absorption coefficients in the visible light region are well matched to each other. Optical results show that absorption peaks locate near 330 nm and have strong ultraviolet absorption capacity. Doping Sn results in the spectrum redshifts and the absorption peak drops. While the peak becomes greater with the increase of tellurium, and the spectrum has obvious blueshift. The spectrum trends of Cs2Ti1xSexI6 are more complicated. This work provides theoretical supports for the development of novel optoelectronic materials by means of partial substitution doping.

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Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The work was supported by the Fundamental Research Funds for the Central Universities of Criminal Investigation Police University of China, under Grant No. D2019018, Technical Research Program of the Ministry of Public Security, under Grant No. 2021JSYJC23.

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