论文标题
半身合金nitz的电子结构和热电特性
Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ
论文作者
论文摘要
我们已经研究了具有18个价值电子的半身合金Nitz（T = SC，t = s; Z = P，AS，SN和SB）的电子和热电性能。计算是通过密度功能理论和Boltzmann传输方程进行的，并通过Nitisn验证，并具有恒定的松弛时间近似。发现所选的半身器被发现是间接带隙半导体，并且晶格导热率与最新的热电材料相当。 NISCP，NISCAS和NISCSB的估计功率因数表明，可以通过适当的掺杂速率增强其热电性能。 NISCP，NISCAS和NISCB的ZT值分别为0.46、0.35和0.29，分别为1200K。
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann transport equation with constant relaxation time approximation, validated by NiTiSn. The chosen half-Heuslers are found to be an indirect band gap semiconductor, and the lattice thermal conductivity is comparable with the state-of-the-art thermoelectric materials. The estimated power factor for NiScP, NiScAs, and NiScSb reveals that their thermoelectric performance can be enhanced by appropriate doping rate. The value of ZT found for NiScP, NiScAs, and NiScSb are 0.46, 0.35, and 0.29, respectively at 1200 K.
