First principles investigation of structural, electronic, optical, transport properties of double perovskites X2TaTbO6 (X= Ca, Sr, Ba) for optoelectronic and energy harvesting applications

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Physics and Chemistry of Solids Pub Date : 2024-11-05 DOI:10.1016/j.jpcs.2024.112432
Mudassir Ishfaq , Muniba Urooj , Muhammad Sajid , Khawar Ismail , Rimsha Baqeel , Ejaz Ahmad Khera , Rajwali Khan , Sattam Al Otaibi , Khaled Althubeiti , Hassan Ali , Ghulam Murtaza , Muhammad Jamil
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Abstract

Structural, electrical, optical, thermoelectric response of X2TaTbO6 (X = Ca, Sr, Ba) double perovskites oxides are studied by using WIEN2k that is based on quantum mechanical calculations employing PBE-GGA approximation under the framework of DFT. We present electronic attributes including band gaps and density of states, and explain the electronic properties of all three oxide double perovskite materials which proved that they belong to directly forbidden band gap materials family. The cubic compounds Ba2TaTbO6, Sr2TaTbO6, and Ca2TaTbO6 have respective direct band gaps of 2.35 eV, 2.15eV, and 2.25 eV. Optical conductivity σ(ω), reflection R(ω), complex dielectric constants, refractive index ƞ(ω), absorbance α(ω), loss parameter L(ω) and extinction coefficient K(ω) are all utilized to explore light dependent characteristics of studied compounds. Thermoelectric parameter like, Number of Seebeck effect (S), charge carrier (n), magnetic susceptibility, power factor (PF), electrical conductivity (σ/t), thermal conductivity K/t, and heat capacity are key characteristics for materials to study its ability of thermal behavior. These thermoelectric parameters were determined by using BoltzTraP code. By studying the numbers on various material properties, scientists are uncovering new possibilities for creating sustainable materials for sustainable gadgets.
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用于光电和能量收集应用的双过氧化物 X2TaTbO6(X= Ca、Sr、Ba)的结构、电子、光学和传输特性的第一性原理研究
我们使用 WIEN2k 对 X2TaTbO6(X = Ca、Sr、Ba)双包晶氧化物的结构、电学、光学和热电响应进行了研究,WIEN2k 是基于 DFT 框架下的 PBE-GGA 近似量子力学计算。我们提出了包括带隙和状态密度在内的电子属性,并解释了所有三种双包晶氧化物材料的电子特性,证明它们属于直接禁止带隙材料家族。立方化合物 Ba2TaTbO6、Sr2TaTbO6 和 Ca2TaTbO6 的直接带隙分别为 2.35 eV、2.15 eV 和 2.25 eV。光导率 σ(ω)、反射率 R(ω)、复介电常数、折射率 ƞ(ω)、吸光度 α(ω)、损耗参数 L(ω) 和消光系数 K(ω) 都被用来探索所研究化合物的光相关特性。热电参数,如塞贝克效应数 (S)、电荷载流子 (n)、磁感应强度、功率因数 (PF)、电导率 (σ/t)、热导率 K/t 和热容量,是研究材料热行为能力的关键特征。这些热电参数是通过 BoltzTraP 代码确定的。通过研究各种材料特性的数字,科学家们正在为创造可持续材料和可持续小工具寻找新的可能性。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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