2019
DOI: 10.1016/j.mee.2019.111057
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Band alignment calculation of dielectric films on VO2

Abstract: The chemical bonding and band edge line-up of several gate insulators on monoclinic (M1) phase VO 2 are studied based on hybrid density functional calculations. High dielectric constant HfO 2 and ZrO 2 , wide band gap oxide Al 2 O 3 , and narrower band gap TiO 2 are considered. The insulating interface supercells with a clean bandgap are built and adapted to analysis the band alignment. All the gate insulators show the type-I band alignment with VO 2. The valence band offset are all larger than 1 eV. The calcu… Show more

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Cited by 4 publications
(3 citation statements)
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“…The device shows pronounced phase change characteristic, shown in Figure e. Below the phase transition temperature ( T c ) the device exhibits semiconducting behavior with E gap = 565 meV band gap energy (see inset), which is in good agreement with the literature values. By increasing the temperature the resistance drops suddenly at T c = 66.22 °C, while the device transforms to the low resistance metallic state. The resistance switching ratio between 30 and 100 °C exceeds 600.…”
Section: Resultssupporting
confidence: 83%
“…The device shows pronounced phase change characteristic, shown in Figure e. Below the phase transition temperature ( T c ) the device exhibits semiconducting behavior with E gap = 565 meV band gap energy (see inset), which is in good agreement with the literature values. By increasing the temperature the resistance drops suddenly at T c = 66.22 °C, while the device transforms to the low resistance metallic state. The resistance switching ratio between 30 and 100 °C exceeds 600.…”
Section: Resultssupporting
confidence: 83%
“…Appropriate boundary conditions were chosen, and all the assumed parameters are shown in Table S1 (Supporting Information). 24,[44][45][46][47][60][61][62][63][64][65] While the simulation size of the device was much smaller than the actual device dimensions (10 nm thick and several micrometers long), it was found that the essential physical features observed in the experiments could be captured with this simulation system.…”
Section: Methodsmentioning
confidence: 99%
“…b) Schematic positions of the valence band (VB) and conduction band (CB) relative to the Fermi level (E f ) for MO semiconductors and insulators, and MC semiconductors made by ALD techniques in previous reports. [ 32–47 ] The red dash line indicates the E f .…”
Section: Introductionmentioning
confidence: 99%