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YAN-LING TANG1, GUANG-FU BAI1,* , JIAN TANG1, LIANG XU1, GUANG-XIN WANG1, DUN-SHENG SHANG1
In this paper, the stability and photoelectric properties of lead-free double perovskites Cs2TlSbI6 and Rb2TlSbI6 were explored based on first-principles calculations. The thermodynamical, and mechanical stability of two perovskites are guaranteed by the negative formation enthalpy and Born-Huang stability criterion. The elastic constants show that two perovskites are ductile and anisotropic. The calculated band gap values are 1.196 eV for Cs2TlSbI6 and 1.103 eV for Rb2TlSbI6, respectively. Moreover, the perovskites Cs2TlSbI6 and Rb2TlSbI6 exhibit great light absorption, dielectric function, and conductivity. In conclusion, the perovskites Cs2TlSbI6 and Rb2TlSbI6 are suitable for solar cells due to their great photoelectric performances.
Cs2TlSbI6 , Rb2TlSbI6 , Stability, Photoelectric properties, First-principles.
YAN-LING TANG, GUANG-FU BAI, JIAN TANG, LIANG XU, GUANG-XIN WANG, DUN-SHENG SHANG, First-principles study on the stability and photoelectric properties of lead-free double perovskites Cs2TlSbI6 and Rb2TlSbI6, Optoelectronics and Advanced Materials - Rapid Communications, 17, 11-12, November-December 2023, pp.527-534 (2023).
Submitted at: Jan. 5, 2023
Accepted at: Dec. 4, 2023
Optoelectronics and Advanced Materials - Rapid Communications
(2022): 0.5 - 2022 Journal Citation Reports (Clarivate Analytics, 2023)
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