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Theoretical study on the electronic structures and transport properties of Ti32-xHfxNi32Sn32-ySby half-Heusler compounds
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2020-07-23 , DOI: 10.1016/j.physb.2020.412385
Lanling Zhao , Jun Wang , Wanbing Zhao , Qiqi Wang , Jichao Li , Jian Liu , Chunlei Wang

Density functional and Boltzmann transport theories were applied to investigate the electronic structures as well as the structural and transport properties of the Ti32-xHfxNi32Sn32-ySby compounds. The results revealed that the Sb-doping and Hf-doping effectively modified the charge distributions. Both Ti32Ni32Sn32 and Ti16Hf16Ni32Sn32 exhibited narrow band-gap semiconductor behaviours, while Sb-doped TiNiSn based compounds represented n-type conductors. The calculated transport properties prove that Sb is an effective donor dopant, which promotes the improvement of the electrical conductivity with negligible effect on the Seebeck coefficient. The Ti16Hf16Ni32Sn31Sb compounds exhibit the highest power factor among the Ti32-xHfxNi32Sn32-ySby compounds owing to the co-doping of Hf and Sb.



中文翻译:

Ti 32-x Hf x Ni32Sn 32-y Sb y Half-Heusler化合物的电子结构和输运性质的理论研究

应用密度泛函理论和玻尔兹曼输运理论研究了Ti 32-x Hf x Ni 32 Sn 32-y Sb y化合物的电子结构以及结构和输运性质。结果表明,Sb掺杂和Hf掺杂有效地改变了电荷分布。Ti 32 Ni 32 Sn 32和Ti 16 Hf 16 Ni 32 Sn 32均表现出窄带隙半导体性能,而掺Sb的TiNiSn基化合物表示n型导体。计算出的传输特性证明Sb是一种有效的施主掺杂剂,它可以促进电导率的提高,而对塞贝克系数的影响可忽略不计。由于Hf和Sb的共掺杂,Ti 16 Hf 16 Ni 32 Sn 31 Sb化合物在Ti 32-x Hf x Ni 32 Sn 32-y Sb y化合物中显示出最高的功率因数。

更新日期:2020-07-25
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