Band structure engineering to improve the optical and thermoelectric properties of Rb2AgXBr6 (X=Al, In, Ga) for energy applications within DFT framework

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering B-advanced Functional Solid-state Materials Pub Date : 2024-09-26 DOI:10.1016/j.mseb.2024.117728

Zunash Umar , Yasir Altaf , Fahim Ahmed , Najam Ul Hassan , Mushtaq Ali , Muhammad Zulfiqar , Farhan Yousaf

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Abstract

In the current study, we have employed density functional theory to evaluate thermoelectric, optical and electronic properties of rubidium bromide based double perovskites. It has been found that all three compounds i.e. Rb₂AgAlBr₆, Rb₂AgGaBr₆ and Rb₂AgInBr₆ have a direct band gap and the band gap appears at Γ symmetry point. The band gap of Rb₂AgAlBr₆ = 0.92 eV and of Rb₂AgInBr₆ = 0.29 eV whereas for Rb₂AgGaBr₆ has shown bands overlapping. The merged band gap of Ga-substituted material imparts in it excellent conductivity which makes it a potential candidate for application in conducting materials. Among all Rb₂AgAlBr₆ composition showed efficient TE properties with power factor of around 3.0 x 10¹¹ W/msK² and ZT value of 0.3. The optical properties found consist of high absorption coefficients (about 10⁶ cm⁻¹), low reflectivity (around 1–15 %), and high optical conductivity (approximately 10¹⁵ sec⁻¹).

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在 DFT 框架内通过带状结构工程改善 Rb2AgXBr6（X=Al、In、Ga）的光学和热电特性，以促进能源应用

在当前的研究中，我们采用密度泛函理论评估了基于溴化铷的双包晶的热电、光学和电子特性。研究发现，Rb2AgAlBr6、Rb2AggGaBr6 和 Rb2AgInBr6 这三种化合物都具有直接带隙，并且带隙出现在 Γ 对称点上。Rb2AgAlBr6 的带隙为 0.92 eV，Rb2AgInBr6 的带隙为 0.29 eV，而 Rb2AgGaBr6 的带隙则出现了重叠。Ga 取代材料的合并带隙赋予了它极佳的导电性，使其成为应用于导电材料的潜在候选材料。在所有 Rb2AgAlBr6 成分中，它具有高效的 TE 特性，功率因数约为 3.0 x 1011 W/msK2，ZT 值为 0.3。所发现的光学特性包括高吸收系数（约 106 cm-1）、低反射率（约 1-15%）和高光导率（约 1015 sec-1）。

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来源期刊

Materials Science and Engineering B-advanced Functional Solid-state Materials 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.