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

Amreen Bano; N. K. Gaur

doi:10.1063/1.5113258

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

Amreen Bano, N. K. Gaur

Barkatullah University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

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 (E_f). 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 language	English
Title of host publication	DAE Solid State Physics Symposium 2018
Editors	Arup Biswas, Veerendra K. Sharma, S. M. Yusuf
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735418516
DOIs	https://doi.org/10.1063/1.5113258
State	Published - 11 Jul 2019
Externally published	Yes
Event	63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018 - Hisar, Haryana, India Duration: 18 Dec 2018 → 22 Dec 2018

Publication series

Name	AIP Conference Proceedings
Volume	2115
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018
Country/Territory	India
City	Hisar, Haryana
Period	18/12/18 → 22/12/18

Bibliographical note

Publisher Copyright:
© 2019 Author(s).

Funding

This group of authors highly acknowledge University Grants Commission (UGC) for providing financial assistance under the scheme of Maulana Azad National Fellowship (MANF).

Funders	Funder number
University Grants Commission

Access to Document

10.1063/1.5113258

Cite this

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title = "Effect of Nb doping on electron transport mechanism of CrSi2: A first-principles investigation",

abstract = "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 0.32{\AA}. 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.",

author = "Amreen Bano and Gaur, {N. K.}",

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Bano, A & Gaur, NK 2019, Effect of Nb doping on electron transport mechanism of CrSi₂: A first-principles investigation. in A Biswas, VK Sharma & SM Yusuf (eds), DAE Solid State Physics Symposium 2018., 030419, AIP Conference Proceedings, vol. 2115, American Institute of Physics Inc., 63rd DAE Solid State Physics Symposium 2018, DAE-SSPS 2018, Hisar, Haryana, India, 18/12/18. https://doi.org/10.1063/1.5113258

Effect of Nb doping on electron transport mechanism of CrSi₂: A first-principles investigation. / Bano, Amreen; Gaur, N. K.
DAE Solid State Physics Symposium 2018. ed. / Arup Biswas; Veerendra K. Sharma; S. M. Yusuf. American Institute of Physics Inc., 2019. 030419 (AIP Conference Proceedings; Vol. 2115).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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N2 - 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.

AB - 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.

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