Study of electronic, mechanical, optical, and thermoelectric properties of stable double perovskites Cs2K(Ga/In)I6 for solar cells renewable energy

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2024-09-18 DOI:10.1016/j.mssp.2024.108915

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Abstract

Double perovskites are exceptional materials for thermoelectric and optoelectronic applications in pursuing green energy. In this study, a comprehensive analysis of Cs₂K(Ga/In)I₆ has been conducted, focusing on its mechanical, electronic, optical, and thermoelectric properties by using wien2k, BoltzTraP, ShengBTE, and Phonopy codes. The stability of these compounds has been ensured by considering the tolerance factor, formation energy, phonon spectra, and elastic constants. The elastic and thermophysical properties, including ductility, anisotropy, Debye temperature, and melting temperature, are reported to be noteworthy. The band gaps of Cs₂K(Ga/In)I₆, measured to be 1.92 and 2.08 eV, indicate the presence of absorption bands in both the visible and ultraviolet regions. Significant absorbance, polarization, low optical reflectivity, and energy loss have been discussed in relation to photovoltaic applications. In addition, the transport characteristics are examined by analyzing the Seebeck coefficient and thermal and electrical conductivities. Due to their high figure of merit and exceptionally low lattice thermal conductivity at room temperature, these materials are highly recommended for thermoelectric generators.

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双包晶是追求绿色能源的热电和光电应用领域的特殊材料。本研究利用 wien2k、BoltzTraP、ShengBTE 和 Phonopy 代码对 Cs2K(Ga/In)I6 进行了全面分析，重点关注其机械、电子、光学和热电特性。通过考虑容限因子、形成能、声子光谱和弹性常数，确保了这些化合物的稳定性。据报告，这些化合物的弹性和热物理性质，包括延展性、各向异性、德拜温度和熔化温度，都值得注意。经测量，Cs2K(Ga/In)I6 的带隙分别为 1.92 和 2.08 eV，表明在可见光和紫外线区域都存在吸收带。讨论了与光伏应用有关的显著吸收率、偏振、低光学反射率和能量损失。此外，还通过分析塞贝克系数、热导率和电导率研究了其传输特性。由于这些材料在室温下具有较高的优点和极低的晶格热导率，因此被强烈推荐用于热电发电机。

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.

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