Tripling magnetite's thermoelectric figure of merit with rare earth doping†

IF 5.7 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Kabir S. Suraj, Hossein Asnaashari Eivari, Gen Tatara and M. Hussein N. Assadi
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Abstract

Using density functional theory (DFT) and machine-learning force fields, we calculated the thermoelectric properties of magnetite doped with four rare-earth elements: lanthanum, cerium, praseodymium, and neodymium. Our results show that Fe3O4:Nd3+ exhibits the highest power factor (PF) of 6294 μW m−1 K−2 at 300 K when hole-doped at a concentration of 1021 cm−3. This remarkably high PF surpasses those reported in the literature for binary oxides and is a significant improvement upon the PF of pristine Fe3O4, which was calculated to be less than 4600 μW m−1 K−2 over a temperature range between 300 K and 900 K. More importantly, we predict a maximum thermoelectric figure of merit (ZT) of 0.76 at 800 K for Fe3O4:Nd3+, nearly triple the ZT of pristine Fe3O4 at the same temperature, with a 191.2% improvement. Our calculations offer a theoretical analysis of realistic expectations for thermoelectric enhancement by heavy but isovalent dopants in magnetic oxides, as Nd adopts a +3 oxidation state, being isovalent to the Fe it replaces, and is about three times heavier than Fe.

Abstract Image

稀土掺杂使磁铁矿热电优值增加三倍
利用密度泛函理论(DFT)和机器学习力场,我们计算了掺杂四种稀土元素(镧、铈、镨和钕)的磁铁矿的热电性质。结果表明,Fe3O4:Nd3+在1021 cm−3的空穴掺杂浓度下,在300 K时Fe3O4:Nd3+的功率因数(PF)最高,为6294 μW m−1 K−2。这个相当高的PF超过了文献中报道的二元氧化物的PF,并且是对原始Fe3O4的显著改进,原始Fe3O4在300 K到900 K的温度范围内的PF小于4600 μW m−1 K−2。更重要的是,我们预测Fe3O4:Nd3+在800 K时的最大热电性能值(ZT)为0.76,几乎是原始Fe3O4在相同温度下的ZT的三倍,提高了191.2%。我们的计算为磁性氧化物中重质但同价的掺杂剂对热电增强的现实期望提供了理论分析,因为Nd采用+3氧化态,与它所取代的Fe是同价的,并且比Fe重约三倍。
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来源期刊
Journal of Materials Chemistry C
Journal of Materials Chemistry C MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED
CiteScore
10.80
自引率
6.20%
发文量
1468
期刊介绍: The Journal of Materials Chemistry is divided into three distinct sections, A, B, and C, each catering to specific applications of the materials under study: Journal of Materials Chemistry A focuses primarily on materials intended for applications in energy and sustainability. Journal of Materials Chemistry B specializes in materials designed for applications in biology and medicine. Journal of Materials Chemistry C is dedicated to materials suitable for applications in optical, magnetic, and electronic devices. Example topic areas within the scope of Journal of Materials Chemistry C are listed below. This list is neither exhaustive nor exclusive. Bioelectronics Conductors Detectors Dielectrics Displays Ferroelectrics Lasers LEDs Lighting Liquid crystals Memory Metamaterials Multiferroics Photonics Photovoltaics Semiconductors Sensors Single molecule conductors Spintronics Superconductors Thermoelectrics Topological insulators Transistors
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