Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

Kaur, Jasleen; Chandrappa, Manas Likhit Holekevi; Chen, Chi; Ong, Shyue Ping

doi:10.1103/physrevb.107.125162

Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

Journal Article · Thu Mar 30 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.125162· OSTI ID:1963822

^[1]; ^[2]; Chen, Chi ^[2]; ^[2]

Univ. of California San Diego, La Jolla, CA (United States); University of California San Diego
Univ. of California San Diego, La Jolla, CA (United States)

Vanadium oxides have been extensively studied as phase-change memory units in artificial synapses for neuromorphic computing due to their metal-insulator transitions (MIT) at or near room temperature. Recently, injection of charge carriers into vanadium oxides, e.g., via optically via a heterostructure, has been proposed as an alternative switching mechanism and also potentially as a means to tune the MIT temperature. In this study, we explore the formation of small polarons in the low temperature (LT) insulating phases for V₃O₅,VO₂, and V₂O₃, and the barriers to their migration using density functional theory calculations. We find that V₃O₅ exhibits very low hole and electron polaron migration barriers (<100 meV) compared to V₂O₃ and VO₂, leading to much higher estimated polaronic conductivity. We also link the relative migration barriers to the amount of distortion that has to travel when the polaron migrate from one site to another. Polarons in V₃O₅ also have smaller binding energies to vanadium and oxygen vacancy defects. Furthermore, these results suggest that the triggering of the MIT via injection of charge carriers are due to the formation of small polarons that can migrate rapidly through the crystal.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California San Diego, La Jolla, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0019273

OSTI ID:: 1963822

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 12 Vol. 107; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
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polarons
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Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

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