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First-principles study of lead-free double perovskites Rb2TeX6 (X = Cl, Br, and I) for solar cells and renewable energy
Materials Science and Engineering: B ( IF 3.6 ) Pub Date : 2021-01-21 , DOI: 10.1016/j.mseb.2021.115064
Q. Mahmood , M.H. Alhossainy , M.S. Rashid , Tahani H. Flemban , Hind Althib , Thamraa Alshahrani , M. Rashid , A. Laref

The double perovskites are emerging materials for renewable energy and potential alternatives to the organic and lead-based solar cells. In the present work, we have elaborated on the optoelectronic, thermoelectric, and thermodynamic properties of new double perovskites Rb2TeX6 (X = Cl, Br, and I). The tolerance factor and enthalpy of formation have been reported for structural and thermodynamic stability. The Passion and Pugh's ratio has been calculated from elastic constants to distinguish the brittle and ductile character. Furthermore, the highly precise Tran-Blaha modified Becke-Johnson potential exchange-correlation potential is executed to elaborate the band gaps. The band gaps exhibit from ultraviolet to visible region (3.2 eV–1.80), which increases the performance of these double perovskites for optoelectronic devices and solar cell applications. The optical behavior has been elucidated by the absorption of photon energy, polarization, and optical losses. The absorption is shifted to lower energy due to tuning of the band gap by the replacement Cl with Br and I ions. Thermoelectric behavior has been described by electrical and thermal conductivities, Seebeck coefficient, and figure of merit, while thermodynamic performance is attributed by Debye temperature and Navier sound velocities.



中文翻译:

用于太阳能电池和可再生能源的无铅双钙钛矿Rb 2 TeX 6(X = Cl,Br和I)的第一性原理研究

钙钛矿是可再生能源的新兴材料,是有机和铅基太阳能电池的潜在替代品。在当前的工作中,我们详细介绍了新型双钙钛矿Rb 2 TeX 6的光电,热电和热力学性质。(X = Cl,Br和I)。已经报道了结构和热力学稳定性的耐受因子和形成焓。Passion和Pugh比率是根据弹性常数计算得出的,以区分脆性和延性。此外,执行高精度的Tran-Blaha修正的Becke-Johnson势交换相关势以完善能隙。带隙从紫外到可见光区(3.2 eV–1.80),这提高了这些双钙钛矿在光电器件和太阳能电池应用中的性能。通过吸收光子能量,偏振和光损耗已经阐明了光学行为。由于通过用Br和I离子替代Cl来调节带隙,吸收被转移到较低的能量。

更新日期:2021-01-22
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