Harnessing the half-metallicity and thermoelectric insights in Cs2AgMBr6 (M = V, Mn, Ni) double halide perovskites: A DFT study

IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI:10.1016/j.mssp.2024.109023
Mudasir Younis Sofi, Mohd. Shahid Khan, M. Ajmal Khan
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Abstract

Herein, we undertake a detailed exploration of the structural stability, magneto-electronic behavior, and thermoelectric properties of Cs₂AgMBr₆ (M = V, Mn, Ni) halide double perovskites using first-principles approach. The study commences with a meticulous assessment of both structural stability and thermodynamic properties employing various metrics. Energy minimization across different phases, utilizing the Birch-Murnaghan equation of state, confirms the ferromagnetic phase as energetically favoured, supported by Curie-Weiss constants of 98 K, 100 K, and 150 K for V, Mn, and Ni-based perovskites, respectively. Mechanical properties, including hardness, stiffness, ductility, and fracture strength, are derived from the simulated elastic constants, ensuring the mechanical stability of the materials. Electronic structure analysis, performed using the PBE-GGA and GGA + mBJ functionals, reveals that Cs₂AgMBr₆ compounds exhibit half-metallic ferromagnetism, with 100 % spin polarization at the Fermi level. Analysis of the partial density of states highlights the half-metallic ferromagnetic mechanism, confirming predominant ferromagnetic order through parameters such as the exchange splitting energy (Δx), p-d exchange interaction energy (Δx(p-d)), crystal-field energy (Ecrys), and exchange constants (N₀α and N₀β). The negative values of the exchange constants further validated the dominant ferromagnetic order in both s-d and p-d interactions, with unpaired electrons contributing magnetic moments of 2 μB for V, 4 μB for Mn, and 1 μB for Ni-based perovskites. Also, the Curie temperatures are calculated as 385 K, 747 K, and 204 K for V, Mn, and Ni-based perovskites. The overall findings, which reveal 100 % spin polarization and high zT values, underscore the significant potential of Cs₂AgMBr₆ halide perovskites for advancing spintronics and thermoelectric applications.
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利用 Cs2AgMBr6(M = V、Mn、Ni)双卤化物包晶的半金属性和热电洞察力:DFT 研究
在本文中,我们采用第一原理方法详细探讨了 Cs₂AgMBr₆(M = V、Mn、Ni)卤化物双包晶的结构稳定性、磁电子行为和热电性能。研究首先采用各种指标对结构稳定性和热力学性质进行了细致评估。利用 Birch-Murnaghan 状态方程对不同相位进行能量最小化,证实铁磁相在能量上处于有利地位,V、Mn 和 Ni 基包晶石的居里-韦斯常数分别为 98 K、100 K 和 150 K。力学性能,包括硬度、刚度、延展性和断裂强度,均由模拟弹性常数推导得出,确保了材料的力学稳定性。利用 PBE-GGA 和 GGA + mBJ 函数进行的电子结构分析表明,Cs₂AgMBr₆ 复合物表现出半金属铁磁性,费米级自旋极化达到 100%。对部分态密度的分析凸显了半金属铁磁机制,通过交换分裂能(Δx)、p-d 交换相互作用能(Δx(p-d))、晶体场能(Ecrys)和交换常数(N₀α 和 N₀β)等参数证实了铁磁秩序占主导地位。交换常数的负值进一步验证了在 s-d 和 p-d 相互作用中占主导地位的铁磁秩序,V 基包晶石的非配对电子产生的磁矩为 2 μB,Mn 基包晶石的磁矩为 4 μB,Ni 基包晶石的磁矩为 1 μB。此外,还计算出 V、Mn 和 Ni 基包晶石的居里温度分别为 385 K、747 K 和 204 K。这些发现揭示了 100% 的自旋极化和较高的 zT 值,强调了卤化铯₂AgMBr₆包晶石在推进自旋电子学和热电应用方面的巨大潜力。
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来源期刊
Materials Science in Semiconductor Processing
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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