首页|First-principles study of the effects of native defects on the thermoelectric properties of narrow-gap semiconducting alpha-SrSi2 using the hybrid functional method
First-principles study of the effects of native defects on the thermoelectric properties of narrow-gap semiconducting alpha-SrSi2 using the hybrid functional method
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NSTL
Elsevier
Low-temperature thermoelectric materials are attracting increased attention for their use in cold power generators and as power supplies for self-powered wireless sensors. To improve their thermoelectric performance, it is necessary to investigate the effects of impurity dopants and crystal defects on their transport properties using experimental and theoretical approaches. However, for narrow-gap semiconducting materials, the bandgap is underestimated by conventional density functional theory calculations, which often results in incorrect predictions of carrier transport properties. The present study investigates the effects of native crystal defects in low temperature thermoelectric semiconducting alpha-SrSi2, which has an extremely small bandgap of 13-35 meV, using first-principles calculations and adopting the Gaussian-Perdew-Burke-Ernzerhof hybrid functional. Consequently, we are able to clarify the effects of two types of point defects (i.e., vacancies and antisite defects) on the energetic stability, electronic structure, and thermoelectric performance of alpha-SrSi2 and to discuss the origins of the experimental p-type conduction in pure alpha-SrSi2.
NSTL
Elsevier
