Electronic and Thermoelectric Properties of NiTiSi

Madhav Ghimire,Sujit Bati,Dhurba Jaishi

doi:10.3390/iocc_2020-07348

Abstract

The electronic and thermoelectric properties of half-heusler compound NiTiSi has been studied using density functional theory and Boltzmann transport theory within the constant relaxation time approximation. NiTiSi is found to be an indirect bandgap semiconductor with a band gap of 0.747 eV. Seebeck coefficient greater than 200μV/K at 1000 K is observed. The calculations suggests that p-type doping can significantly improve the thermoelectric properties of the compound with a maximum value of 0.13 at 1000 K.

Highlights

Introduction AbstractComputational details Structure Optimization Results and discussions Electronic properties Thermolectric properties Conclusions AbstractThe electronic and thermoelectric properties of half-heusler compound NiTiSi has been studied using density functional theory and Boltzmann transport theory within the constant relaxation time approximation
The calculations suggests that p-type doping can significantly improve the thermoelectric properties of the compound with a maximum value of 0.13 at 1000 K
The efficiency of thermoelectric (TE) materials is measured by dimensionless figure of merit, ZT

Summary

Introduction

Introduction Abstract Computational details Structure Optimization Results and discussions Electronic properties Thermolectric properties Conclusions The electronic and thermoelectric properties of half-heusler compound NiTiSi has been studied using density functional theory and Boltzmann transport theory within the constant relaxation time approximation. NiTiSi is found to be an indirect band gap semiconductor with a band gap of 0.747 eV. The calculations suggests that p-type doping can significantly improve the thermoelectric properties of the compound with a maximum value of 0.13 at 1000 K.

Results

Conclusion