当前位置：
X-MOL 学术
›
Phys. Status Solidi B
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Thermoelectric Transport Parameters of p‐Type RuVAs and RuNbAs Heusler Alloys
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-07-22 , DOI: 10.1002/pssb.202000271 Fatiha Cherifi 1 , Zohra Mostefa 1 , Abdelaziz Boukra 1 , Zahira Faïza Meghoufel 1 , Miloud Bouattou 2 , Fayçal Kadi Allah 2 , Ferial Terki 3
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-07-22 , DOI: 10.1002/pssb.202000271 Fatiha Cherifi 1 , Zohra Mostefa 1 , Abdelaziz Boukra 1 , Zahira Faïza Meghoufel 1 , Miloud Bouattou 2 , Fayçal Kadi Allah 2 , Ferial Terki 3
Affiliation
|
Density functional (DFT) theory and semiclassical Boltzmann theory are used to calculate structural, mechanical, electronic, and transport properties of RuVAs and RuNbAs half‐Heusler alloys. The band structure calculations reveal a p‐type semiconducting state with narrow indirect (L–X) gap values of 0.20 and 0.36 eV for RuVAs and RuNbAs alloys, respectively. The Seebeck coefficient S, electrical conductivity σ, thermal conductivity κe, and figure of merit ZT are calculated in the temperature range 100–1200 K. The lattice thermal conductivity κL and the relaxation time τ are also determined. At room temperature, RuVAs and RuNbAs alloys exhibit ZT values of 0.22 and 0.30 respectively, which correspond to the lattice thermal conductivity κL equal to 18.67 and 15.14 W m−1 K. κL rapidly decreases with increasing temperature. In addition, the maximum value of ZT reaches 0.47 at 900 K and 0.62 at 1000 K for RuVAs and RuNbAs alloys, respectively. Consequently, these compounds could be a candidate for use as p‐type thermoelectric materials operating at high temperatures.
中文翻译：
p型RuVA和RuNbAs Heusler合金的热电输运参数
密度泛函（DFT）理论和半经典玻耳兹曼理论用于计算RuVA和RuNbAs半霍斯勒合金的结构，机械，电子和传输性能。能带结构计算揭示了RuVAs和RuNbAs合金的ap型半导体态，其间接（L – X）窄间隙值分别为0.20和0.36 eV。塞贝克系数小号，电导率σ，热导率κ ë，和品质因数ZT的温度范围内100-1200 K.晶格热导率计算κ大号和弛豫时间τ也被确定。在室温下，RuVAs和RuNbAs合金具有ZT分别为0.22和0.30的值，其对应于晶格热导率κ大号等于18.67 15.14和脉冲W M -1 K. κ大号随着温度的迅速下降。另外，RuVAs和RuNbAs合金的ZT最大值在900 K时分别达到0.47和1000 K时达到0.62。因此，这些化合物可能适合用作在高温下运行的p型热电材料。
更新日期：2020-07-22
中文翻译：
p型RuVA和RuNbAs Heusler合金的热电输运参数
密度泛函（DFT）理论和半经典玻耳兹曼理论用于计算RuVA和RuNbAs半霍斯勒合金的结构，机械，电子和传输性能。能带结构计算揭示了RuVAs和RuNbAs合金的ap型半导体态，其间接（L – X）窄间隙值分别为0.20和0.36 eV。塞贝克系数小号，电导率σ，热导率κ ë，和品质因数ZT的温度范围内100-1200 K.晶格热导率计算κ大号和弛豫时间τ也被确定。在室温下，RuVAs和RuNbAs合金具有ZT分别为0.22和0.30的值，其对应于晶格热导率κ大号等于18.67 15.14和脉冲W M -1 K. κ大号随着温度的迅速下降。另外，RuVAs和RuNbAs合金的ZT最大值在900 K时分别达到0.47和1000 K时达到0.62。因此，这些化合物可能适合用作在高温下运行的p型热电材料。
京公网安备 11010802027423号