First-principles approach of novel iodine-based double perovskites Cs2BScI6 (where, B = Na and Rb) compounds

IF 3.2 4区材料科学 Q2 MATERIALS SCIENCE, CERAMICS

Journal of Sol-Gel Science and Technology Pub Date : 2025-07-12 DOI:10.1007/s10971-025-06816-3

Umar Farooq, Wasif ur Rehman, Yong-Long Wang, Breej AlAahir, Refka Ghodhbani

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Abstract

First principles approach is employed to explore the physical aspects of halide double perovskites (HDPs) Cs₂BScI₆ (\({\rm{B}}={\rm{Rb}}\) \({\rm{and}}\) \({\rm{Na}}\)) using the full-potential linearized augmented plane-waves method including local orbitals. The band structures and density of states are investigated using the GGA-PBEsol approximation. In addition, the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential, spin-orbit coupling (SOC) effects, and Hubbard U correction (LSDA + U) methods were applied to reveal the direct (3.027, 2.854, and 2.281) eV and indirect (2.745, 2.564, and 2.107) eV bandgaps for Cs₂RbScI₆ and Cs₂NaScI₆ respectively. Furthermore, the electron density and Poisson’s ratio confirmed the ionic nature of Cs₂RbScI₆ and Cs₂NaScI₆ compounds correspondingly. Moreover, to assess the potential of Na and Rb-based HDPs for optoelectronic applications, various optical parameters are calculated. Moreover, BoltzTraP2 code was employed to investigate the thermoelectric properties within the temperature range of 200–1000 K. The higher values of the Seebeck coefficient, combined with p-type charge mobility and superior ZT values, indicate their potential in thermoelectric generators and automotive technologies.

Graphical Abstract

The physical properties of halide double perovskites Cs₂BScI₆ (\({\rm{B}}={\rm{Rb}}\) \({\rm{and}}\) \({\rm{Na}}\)) were explore using first principle approach. The GGA-PBEsol approximation were used to investigate the band structures and density of states. In addition, the TB-mBJ potential, spin-orbit coupling effects, and Hubbard U correction (LSDA + U) methods were applied to reveal the direct (3.027, 2.854, and 2.281) eV and indirect (2.745, 2.564, and 2.107) eV bandgaps for Cs₂RbScI₆ and Cs₂NaScI₆, respectively. The higher values of the Seebeck coefficient, combined with p-type charge mobility and superior ZT values, indicate their potential in thermoelectric generators and automotive technologies.

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新型碘基双钙钛矿Cs2BScI6（其中，B = Na和Rb）化合物的第一性原理方法

采用第一线原理方法，利用含局域轨道的全势线性化增广平面波方法对卤化物双钙钛矿Cs2BScI6 （\({\rm{B}}={\rm{Rb}}\)\({\rm{and}}\)\({\rm{Na}}\)）的物理性质进行了研究。用GGA-PBEsol近似研究了能带结构和态密度。此外，利用trana - blah -modified Becke-Johnson （tbj）势、自旋-轨道耦合（SOC）效应和Hubbard U校正（LSDA + U）方法分别揭示了Cs2RbScI6和Cs2NaScI6的直接（3.027、2.854和2.281）eV和间接（2.745、2.564和2.107）eV带隙。此外，电子密度和泊松比也相应地证实了Cs2RbScI6和Cs2NaScI6化合物的离子性质。此外，为了评估Na和rb基hdp光电子应用的潜力，计算了各种光学参数。此外，采用BoltzTraP2代码研究了在200-1000 K温度范围内的热电性质。较高的塞贝克系数值，结合p型电荷迁移率和优越的ZT值，表明它们在热电发电机和汽车技术中的潜力。用第一性原理法研究了卤化物双钙钛矿Cs2BScI6 （\({\rm{B}}={\rm{Rb}}\)\({\rm{and}}\)\({\rm{Na}}\)）的物理性质。采用GGA-PBEsol近似研究了能带结构和态密度。此外，利用TB-mBJ势、自旋轨道耦合效应和Hubbard U校正（LSDA + U）方法分别揭示了Cs2RbScI6和Cs2NaScI6的直接带隙（3.027、2.854和2.281）eV和间接带隙（2.745、2.564和2.107）eV。较高的塞贝克系数值，结合p型电荷迁移率和优越的ZT值，表明它们在热电发电机和汽车技术中的潜力。

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来源期刊

Journal of Sol-Gel Science and Technology 工程技术-材料科学：硅酸盐

CiteScore

4.70

自引率

4.00%

发文量

280

审稿时长

2.1 months

期刊介绍： The primary objective of the Journal of Sol-Gel Science and Technology (JSST), the official journal of the International Sol-Gel Society, is to provide an international forum for the dissemination of scientific, technological, and general knowledge about materials processed by chemical nanotechnologies known as the "sol-gel" process. The materials of interest include gels, gel-derived glasses, ceramics in form of nano- and micro-powders, bulk, fibres, thin films and coatings as well as more recent materials such as hybrid organic-inorganic materials and composites. Such materials exhibit a wide range of optical, electronic, magnetic, chemical, environmental, and biomedical properties and functionalities. Methods for producing sol-gel-derived materials and the industrial uses of these materials are also of great interest.