A systematic first-principles quantum analysis of the physical properties of Lead-Free bismuth titanate structures ABi4Ti4O15 (A = Ca, Ba) for low-cost green energy applications

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 : 2024-10-10 DOI:10.1016/j.mseb.2024.117750

Zeesham Abbas , Tooba Usmani , Shoyebmohamad F. Shaikh , Amna Parveen , Syed Zuhair Abbas Shah , Abdullah M. Al-Enizi

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Abstract

We have investigated the optoelectronic and thermophysical properties of ABi₄Ti₄O₁₅ (A = Ba, Ca) using first principles DFT computations. The FP-LAPW technique employed in the WIEN2K code allows for accurate estimation of the ground state parameters of crystalline materials. The phonon spectra, formation energies, and other thermodynamic aspects of these layered perovskite materials indicate that they are thermodynamically stable. The analysis of energy band structures indicates that BaBi₄Ti₄O₁₅ and CaBi₄Ti₄O₁₅ are indirect semiconductors with energy band gaps of 1.89 eV and 1.76 eV, respectively.CaBi₄Ti₄O₁₅ has greater structural stability in comparison to BaBi₄Ti₄O₁₅.The analysis of optical characteristics reveals that these compounds exhibit high photon absorption in UV region. The static refractive index

n (ω)

values for BaBi₄Ti₄O₁₅ and CaBi₄Ti₄O₁₅ are 1.91 and 1.89, respectively. These values show optical activeness of these compounds since their

n (ω)

values fall within the range of 1.0 to 2.0. The figure of merit (ZT) values of 1.43 and 1.36 for BaBi₄Ti₄O₁₅ and CaBi₄Ti₄O₁₅, respectively, make them highly suitable for thermoelectric device applications.

Abstract Image

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对用于低成本绿色能源应用的无铅钛酸铋结构 ABi4Ti4O15（A = Ca、Ba）的物理性质进行系统的第一原理量子分析

我们利用第一性原理 DFT 计算研究了 ABi4Ti4O15（A = Ba、Ca）的光电和热物理性质。WIEN2K 代码中采用的 FP-LAPW 技术可精确估算晶体材料的基态参数。这些层状过氧化物材料的声子光谱、形成能和其他热力学方面表明，它们在热力学上是稳定的。能带结构分析表明，BaBi4Ti4O15 和 CaBi4Ti4O15 是间接半导体，能带隙分别为 1.89 eV 和 1.76 eV。BaBi4Ti4O15 和 CaBi4Ti4O15 的静态折射率 nω 值分别为 1.91 和 1.89。这些值显示了这些化合物的光学活性，因为它们的 n(ω) 值在 1.0 到 2.0 之间。BaBi4Ti4O15 和 CaBi4Ti4O15 的优越性（ZT）值分别为 1.43 和 1.36，因此非常适合热电设备应用。

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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.