六方CsGeX3 (X=Cl, Br, I)钙钛矿力学、热力学、光学和热电特性的第一性原理研究

IF 2.6 4区 物理与天体物理 Q2 PHYSICS, APPLIED
E. Maskar, A. Fakhim Lamrani, M. Belaiche, Mountaser ES-SEMYHY, M. Khuili, Mattipally Prasad, J. Sivakumar, Amel Laref, D. P. Rai
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引用次数: 0

摘要

在本研究中,我们采用密度泛函理论(DFT)成功地研究了六方卤化物钙钛矿CsGeX 3([公式:见文]、Cl和Br)的结构、弹性、热电和光电子性质。我们使用修正的Becke-Johnson (MBJ-GGA)势近似来深刻地描述能带结构。这项有趣研究的化合物具有延展性、各向异性和机械稳定性。我们的研究表明,该材料的光学性能是显著的,其中:在紫外范围内吸收率较高,透过率达到最大水平,在可见光和红外范围内达到80%。这些物质可用于在可见光和紫外线能量下工作的各种光电系统。此外,输运性能得到了显著改善,达到了ZT[公式:见文]。这些特性证明了它们在热电应用方面具有有趣的潜力。我们强调这项研究为这些结构的弹性、电子和光学性质提供了理论基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX3 (X=Cl, Br, I) Perovskites
In this research, we have employed the Density Functional Theory (DFT) to successfully study the structural, elastic, thermoelectric, and optoelectronic properties of hexagonal halide perovskites CsGeX 3 ([Formula: see text], Cl, and Br). We used the Modified Becke–Johnson (MBJ-GGA) potential approximation to profoundly describe the band structure. The compounds of this interesting study are ductile, anisotropic, and mechanically stable. Our study showed that the optical properties are significant, among which are the following: the absorption is higher in the ultraviolet range, and the transmittance reaches a maximum level, which is 80% in the visible and infrared ranges. These substances can be employed in various optoelectronic systems that work in visible and ultraviolet energies. Furthermore, the transport properties are remarkably improved and reached the ZT [Formula: see text]. These characteristics proved that they have an interesting potential for thermoelectric uses. We emphasized that this study provided the theoretical foundation of these structures’ elastic, electronic, and optical properties.
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来源期刊
International Journal of Modern Physics B
International Journal of Modern Physics B 物理-物理:凝聚态物理
CiteScore
3.70
自引率
11.80%
发文量
417
审稿时长
3.1 months
期刊介绍: Launched in 1987, the International Journal of Modern Physics B covers the most important aspects and the latest developments in Condensed Matter Physics, Statistical Physics, as well as Atomic, Molecular and Optical Physics. A strong emphasis is placed on topics of current interest, such as cold atoms and molecules, new topological materials and phases, and novel low dimensional materials. One unique feature of this journal is its review section which contains articles with permanent research value besides the state-of-the-art research work in the relevant subject areas.
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