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New Thermoelectric Oxide Materials and Electronic Structures

机译:新的热电氧化物材料和电子结构

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Thermoelectricity is crucial matter to use exhaust heat in our daily life. A metal oxide has been popular now besides metal compound and alloy. Unfortunately, oxide seems to be low electrical conductivity in general. However, an oxide has high thermoelectric power (Seebeck coefficient) and relatively low thermal conductivity. We study an oxide to decrease electrical resistivity during maintaining higher Seebeck coefficient and lower thermal conductivity. Fe_2O_3 was mostly investigated in substitution way to utilize metal such as Ti and Mn as compared with the other oxide such as ZnO for instances. Furthermore, in experiment we designed the actual materials based on ab-initio calculation. Fe_2O_3 was investigated in substitution method to utilize metal such as Ti in this study. As the results, non-substituted (or standard ) Fe_2O_3 has an energy gap of 3.5 eV to show 0.65 mV /K of Seebeck coefficient and10~(-1) OMEGA m . The energy gap of the substitution of Ti was calculated 2.3 eV and it resulted in the value of -0.35 mV/K and 10~(-3) OMEGA m. The effective charge of Fe was 1.88 and Ti was 2.42 ,meaning that the electrons seemed to move to Fe. Transport coefficient of thermoelectricity was also discussed associating with Onsager's equation
机译:热电是在日常生活中使用废热的关键问题。除金属化合物和合金之外,金属氧化物现在已经流行。不幸的是,氧化物似乎是低导电性的。然而,氧化物具有高热电动力(Seebeck系数)和相对低的导热率。我们研究氧化物在保持更高的塞贝克系数和较低的导热性期间降低电阻率。与其他氧化物如ZnO的情况相比,大多以代替方式研究以利用诸如Ti和Mn等金属的替代方式。此外,在实验中,我们设计了基于AB-Initio计算的实际材料。在替代方法中研究了Fe_2O_3,以利用本研究中的金属如TI。结果,非取代(或标准)Fe_2O_3具有3.5 eV的能隙,显示0.65mV / K的塞贝克系数和10〜(-1)ωM。计算Ti取代的能隙2.3eV,它导致值-0.35mV / k和10〜(-3)ωM。 Fe的有效费用为1.88,Ti为2.42,这意味着电子似乎移动到Fe。还讨论了热电系数与OnSager的等式相关联

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