Advancing optoelectronics: Exploring the superior performance of lead-free halide perovskites

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作者

Hamza Kerrai¹ , Ahmed Zaim¹ , Mohamed Kerouad¹

1. Physics of Materials and Systems Modeling Laboratory, Moulay Ismail University, Faculty of Science

会议/活动

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海报摘要

In our study, we thoroughly examined the structural, electronic, and optical properties of halide double perovskites 𝐂𝐬𝟐AgSb(Cl,Br)𝟔 using density functional theory. The band structure analysis revealed that C𝐬𝟐AgSbCl𝟔 and 𝐂𝐬𝟐AgSb𝐁𝐫𝟔 possess semiconducting indirect band gaps of 1.64 eV and 2.44 eV, respectively. Furthermore, an investigation of the optical properties based on the complex dielectric function demonstrated that both compounds exhibit very high absorption coefficients in the order of 10^5 𝑐𝑚^(−1) in the visible and UV regions. These results highlight the adaptability of these materials, indicating their potential for optoelectronic devices.

关键词

DFT, Optical properties, Halide double perovskites, Absorption coefficients

研究领域

Material Sciences, Physics

参考文献

1. Wan Deng, et al., Appl. Phys. Lett. 111 (2017) 151602.
2. Fengxia Wei, et al., Cheetham, Chem. Commun. 55 (2019) 3721–3724.
3. W. Smit, G. Dirksen, D. Stufkens, J. Phys. Chem. Solid 51 (1990) 189–196.
4. G. Ding, G. Gao, K. Yao, Sci. Rep. 5 (2015) 9567.

基金

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附加信息

利益冲突

No competing interests were disclosed.

数据可用性声明

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

知识共享许可协议

Copyright © 2024 Kerrai et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.