In the present investigation we have studied the effect of Nb doping on the electron transport properties of CrSi2 within the framework of density functional theory (DFT) as implemented in Quantum Espresso software. We have found that in pure CrSi2 the system is showing an indirect band gap (M-A) of 0.32Å. On adding Nb atom at Cr place we find that the system tends to become a metal in nature. As we increase the Nb doping, more band appears to cross the Fermi level (Ef). Along with electronic band structure, we have also studied the thermoelectric properties of the pure and doped CrSi2 system. The thermoelectric parameters studied here are: Seebeck coefficient, electrical conductivity and electronic thermal conductivity. Since the system becomes metallic on adding Nb it is clearly displayed by Seebeck coefficient as it is decreasing with increasing Nb i.e. 51.3x10-5 V/K, 12.4x10-5V/K and 2.8x10-5 V/K in pure, 10% Nb and 30% Nb doped CrSi2 respectively at room temperature. On the other hand, electrical conductivity appears to be increasing with Nb concentration at room temperature. Electronic thermal conductivity also appears to be increasing with doping concentration.
|Title of host publication
|DAE Solid State Physics Symposium 2018
|Arup Biswas, Veerendra K. Sharma, S. M. Yusuf
|American Institute of Physics Inc.
|Published - 11 Jul 2019
|63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018 - Hisar, Haryana, India
Duration: 18 Dec 2018 → 22 Dec 2018
|AIP Conference Proceedings
|63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018
|18/12/18 → 22/12/18
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