Effect of Nb doping on electron transport mechanism of CrSi2: A first-principles investigation

Amreen Bano, N. K. Gaur

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


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.

Original languageEnglish
Title of host publicationDAE Solid State Physics Symposium 2018
EditorsArup Biswas, Veerendra K. Sharma, S. M. Yusuf
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735418516
StatePublished - 11 Jul 2019
Externally publishedYes
Event63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018 - Hisar, Haryana, India
Duration: 18 Dec 201822 Dec 2018

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Conference63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018
CityHisar, Haryana

Bibliographical note

Publisher Copyright:
© 2019 Author(s).


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