基于无铅卤化物的新型 Rb2CsXI6 (X = Ga, In) 双包晶的 Ab-initio 研究:光伏和绿色能源应用的机械、结构、热电和光电潜力

IF 3.9 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Anjali Kumari , Jisha Annie Abraham , C. Sreelekshmi , Mumtaz Manzoor , Abhinav Kumar , Abhishek Kumar Mishra , Dalia Fouad , Yedluri Anil Kumar , Ramesh Sharma
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引用次数: 0

摘要

本研究利用全电势线性化增强平面波(FP-LAPW)近似和半经典波尔兹曼输运理论对 Rb2CsXI6(X = Ga,In)双包晶(DPs)进行了研究。研究旨在探索这些化合物的电子、光学和传输特性。我们还通过检查玻恩稳定性标准确认了这些化合物的机械稳定性。普氏比大于 1.75 和泊松比 (σ) 大于 0.26 表明 Rb2CsXI6(X = Ga、In)具有延展性。使用 PBE-GGA、TB-mBJ 和 TB-mBJ + SOC 近似方法计算的带隙值显示,使用 PBE-GGA 方法,Rb2CsGaI6 和 Rb2CsInI6 的直接带隙分别为 0.339 eV 和 0.337 eV;使用 GGA + mBJ 方法,分别为 1.133 eV 和 0.973 eV;使用 mBJ + SOC 方法,分别为 1.011 eV 和 0.836 eV。对所研究 DP 的介电函数、反射率和吸收系数进行了光学特性评估。使用 BoltzTraP 代码计算了热电特性,包括热导率(κ/τ)和电导率(σ/τ)、功率因数(PF)以及与温度(T)和化学势(μ)相关的优点系数(ZT)。两种 DP 的 ZT 值都很高,而且在可见光区域的吸收率最高,因此有望用于热学和光电子学应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ab-initio investigation of novel lead-free halide based Rb2CsXI6 (X = Ga, In) double perovskites: Mechanical, structural, thermoelectric, and optoelectronic potential for photovoltaics and green energy applications
In this study, the investigation of Rb2CsXI6 (X = Ga, In) double perovskites (DPs) utilized the full potential linearized augmented plane wave (FP-LAPW) approximation and semi-classical Boltzmann transport theory. The study aimed at exploring the electronic, optical, and transport properties of these compounds. We also confirmed the mechanical stability of these compounds by checking the Born’s stability criteria. Pugh’s ratio above 1.75 and Poisson ratio (σ) larger than 0.26 suggested the ductile nature of Rb2CsXI6 (X = Ga, In). The bandgap values were computed using PBE-GGA, TB-mBJ and TB-mBJ + SOC approximations, show that both systems maintain direct bandgaps 0.339 eV and 0.337 eV using PBE-GGA, 1.133 and 0.973 eV using GGA + mBJ, 1.011 and 0.836 eV using mBJ + SOC for Rb2CsGaI6 and Rb2CsInI6 respectively. The dielectric function, reflectivity, and absorption coefficient of the studied DPs were evaluated for the optical characteristics. Using the BoltzTraP code, the thermoelectric characteristics were calculated, with thermal (κ/τ) and electrical (σ/τ) conductivities, power factor (PF), and figure of merit (ZT) against temperature (T) and chemical potentials (μ). The high value of ZT values and highest absorption in visible region of both DPs could show promise use for a thermal and optoelectronics applications.
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来源期刊
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.
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