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Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies
Materials Science and Engineering: B ( IF 3.9 ) Pub Date : 2020-12-16 , DOI: 10.1016/j.mseb.2020.114985
Saveer Ahmad Khandy , Dinesh C. Gupta

Novel halides becomes a point of prestige due to their intriguing multi-dimensional applications. In this work, strict and highly accurate spin-polarized Density Functional Theory (DFT) combined with Boltzmann transport scheme has been applied to extract the properties of new class of Pb-free prototypical halide semiconductors Cs2GeMnX6 (X = Cl, Br). The structural composition of these alloys suitably prefers their cubic crystalline geometry not only at room temperature but at higher temperatures also. The electronic properties were executed by Pedrew-Burke and Ernzerhof (PBE-GGA) in addition with the strong on-site Hubbard-parameter (U) implemented on Mn-partially filled d states to designate the complete understanding regarding their electronic structures. The inclusion of two calculation schemes claims p-type indirect semiconducting band profiles with the enhancement of band gap follows the trend GGA < GGA + U. The semiconducting nature at different symmetric points with ultra-spin splitting results ferromagnetic magnetic character of 5μB leads to the promising route towards spintronics. Elastically and mechanically these alloys are characterized to show brittle/ductile capability. Conservative estimates of Seebeck coefficient gears its extending application stand in thermoelectric energy harvesting technologies. The compact overview on these FM halide perovskites can develop into other highly dynamic research fields with vast implications for high-performance spin optoelectronics, spintronics, thermoelectrics and topological devices.



中文翻译:

新型卤化物钙钛矿Cs 2 GeMnX 6(X = Cl,Br)的本征磁性和热电适用性:通往自旋电子学和能量收集技术的道路

新型卤化物因其引人入胜的多维应用而成为声望很高的场所。在这项工作中,严格和高度精确的自旋极化密度泛函理论(DFT)与玻尔兹曼输运方案相结合,已被用于提取新型无铅原型卤化物半导体Cs 2 GeMnX 6(X = Cl,Br)的性质。 。这些合金的结构组成不仅在室温下而且在较高的温度下也更优选它们的立方晶体几何形状。电子特性通过Pedrew-伯克和Ernzerhof(PBE-GGA)除了与锰部分地填充实现的强大的现场哈伯德参数(U)执行d国家指定对其电子结构的完全理解。包含两个计算方案要求p型带隙增加的类型间接半导体带状谱遵循GGA <GGA + U的趋势。在具有超旋转分裂的不同对称点处的半导体性质导致5μB的铁磁磁特性导致有希望的自旋电子学途径。这些合金在弹性和机械方面均表现出脆性/延展性。塞贝克系数齿轮的保守估计及其在热电能量收集技术中的扩展应用。这些FM卤化物钙钛矿的紧凑概述可以发展到其他高度动态的研究领域,对高性能自旋光电子学,自旋电子学,热电学和拓扑设备具有广泛的意义。

更新日期:2020-12-16
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