Electronic transport in VO2—Experimentally calibrated Boltzmann transport modeling

Kinaci, Alper; Kado, Motohisa; Rosenmann, Daniel; Ling, Chen; Zhu, Gaohua; Banerjee, Debasish; Chan, Maria K. Y.

doi:10.1063/1.4938555

Title: Electronic transport in VO₂—Experimentally calibrated Boltzmann transport modeling

Journal Article · Tue Dec 29 00:00:00 EST 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4938555· OSTI ID:1392368

^[1]; Kado, Motohisa ^[2]; Rosenmann, Daniel ^[1]; Ling, Chen ^[3]; Zhu, Gaohua ^[3]; Banerjee, Debasish ^[3]; Chan, Maria K. Y. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
Toyota Motor Corporation, Susono, Shizuoka (Japan). Higashifuji Technical Center
Toyota Motor Engineering and Manufacturing North America, Inc., Ann Arbor, MI (United States). Materials Research Dept.

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO₂ has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO₂ in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. To do so, we synthesized high quality VO₂ films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; ACI-1053575

OSTI ID:: 1392368

Alternate ID(s):: OSTI ID: 1234111

Journal Information:: Applied Physics Letters, Vol. 107, Issue 26; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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