Significant improvement of the Seebeck coefficient of Fe2VAl with antisite defects

Júlio César A. do Nascimento; Adam Kerrigan; Philip J. Hasnip; Vlado K. Lazarov

doi:10.1016/j.mtcomm.2022.103510

Significant improvement of the Seebeck coefficient of Fe₂VAl with antisite defects

Júlio César A. do Nascimento, Adam Kerrigan, Philip J. Hasnip, Vlado K. Lazarov^*

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

In this work we present first principles study of the effect of stoichiometric pairs of antisite defects, V occupying Al site (V_Al) and Al occupying V site (Al_V), on the electronic structure and Seebeck coefficient of the Fe₂VAlHeusler alloy. We show that introduction of these defects opens the bandgap of Fe₂VAl, changing it from semi-metal to semiconductor, which results in an increase of the Seebeck coefficient for a range of doping concentrations and temperatures. We calculated Seebeck coefficients at different doping concentrations and temperatures shows good agreement with experimental data.

Original language	English
Article number	103510
Journal	Materials Today Communications
Volume	31
Early online date	28 Apr 2022
DOIs	https://doi.org/10.1016/j.mtcomm.2022.103510
Publication status	E-pub ahead of print - 28 Apr 2022

Bibliographical note

Funding Information:
This project was undertaken on the Viking Cluster, which is a high performance compute facility provided by the University of York. We are grateful for computational support from the University of York High Performance Computing service, Viking and the Research Computing team?.

Publisher Copyright:
© 2022 The Authors

Keywords

Heusler material
Point defects
Seebeck coefficient
Thermoelectrics

Access to Document

10.1016/j.mtcomm.2022.103510Licence: CC BY

1-s2.0-S2352492822003774-main
© 2022 The Authors. Published by Elsevier Ltd
Final published version, 1.49 MBLicence: CC BY

Cite this

@article{e67a79f14bce47e39bf8cb93aa5d3c05,

title = "Significant improvement of the Seebeck coefficient of Fe2VAl with antisite defects",

abstract = "In this work we present first principles study of the effect of stoichiometric pairs of antisite defects, V occupying Al site (VAl) and Al occupying V site (AlV), on the electronic structure and Seebeck coefficient of the Fe2VAlHeusler alloy. We show that introduction of these defects opens the bandgap of Fe2VAl, changing it from semi-metal to semiconductor, which results in an increase of the Seebeck coefficient for a range of doping concentrations and temperatures. We calculated Seebeck coefficients at different doping concentrations and temperatures shows good agreement with experimental data.",

keywords = "Heusler material, Point defects, Seebeck coefficient, Thermoelectrics",

author = "{do Nascimento}, {J{\'u}lio C{\'e}sar A.} and Adam Kerrigan and Hasnip, {Philip J.} and Lazarov, {Vlado K.}",

note = "Funding Information: This project was undertaken on the Viking Cluster, which is a high performance compute facility provided by the University of York. We are grateful for computational support from the University of York High Performance Computing service, Viking and the Research Computing team?. Publisher Copyright: {\textcopyright} 2022 The Authors",

year = "2022",

month = apr,

day = "28",

doi = "10.1016/j.mtcomm.2022.103510",

language = "English",

volume = "31",

journal = "Materials Today Communications",

issn = "2352-4928",

publisher = "Elsevier",

}

TY - JOUR

T1 - Significant improvement of the Seebeck coefficient of Fe2VAl with antisite defects

AU - do Nascimento, Júlio César A.

AU - Kerrigan, Adam

AU - Hasnip, Philip J.

AU - Lazarov, Vlado K.

N1 - Funding Information: This project was undertaken on the Viking Cluster, which is a high performance compute facility provided by the University of York. We are grateful for computational support from the University of York High Performance Computing service, Viking and the Research Computing team?. Publisher Copyright: © 2022 The Authors

PY - 2022/4/28

Y1 - 2022/4/28

N2 - In this work we present first principles study of the effect of stoichiometric pairs of antisite defects, V occupying Al site (VAl) and Al occupying V site (AlV), on the electronic structure and Seebeck coefficient of the Fe2VAlHeusler alloy. We show that introduction of these defects opens the bandgap of Fe2VAl, changing it from semi-metal to semiconductor, which results in an increase of the Seebeck coefficient for a range of doping concentrations and temperatures. We calculated Seebeck coefficients at different doping concentrations and temperatures shows good agreement with experimental data.

AB - In this work we present first principles study of the effect of stoichiometric pairs of antisite defects, V occupying Al site (VAl) and Al occupying V site (AlV), on the electronic structure and Seebeck coefficient of the Fe2VAlHeusler alloy. We show that introduction of these defects opens the bandgap of Fe2VAl, changing it from semi-metal to semiconductor, which results in an increase of the Seebeck coefficient for a range of doping concentrations and temperatures. We calculated Seebeck coefficients at different doping concentrations and temperatures shows good agreement with experimental data.

KW - Heusler material

KW - Point defects

KW - Seebeck coefficient

KW - Thermoelectrics

UR - http://www.scopus.com/inward/record.url?scp=85129061135&partnerID=8YFLogxK

U2 - 10.1016/j.mtcomm.2022.103510

DO - 10.1016/j.mtcomm.2022.103510

M3 - Article

AN - SCOPUS:85129061135

SN - 2352-4928

VL - 31

JO - Materials Today Communications

JF - Materials Today Communications

M1 - 103510

ER -