Journal
JOURNAL OF NON-CRYSTALLINE SOLIDS
Volume 613, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jnoncrysol.2023.122396
Keywords
Amorphous silica; Uniaxial tensile strain; Intrinsic electron trap; Density functional theory; Molecular dynamics
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This study investigates the effects of uniaxial tensile strain on one-electron trapping behaviors in amorphous silica (a-SiO2) by using first-principle calculations and molecular dynamic calculations. The results show that a SiO4 unit with a wide O-Si-O angle (≥132.0 degrees) and a long Si-O bond (≥1.660) can act as a novel intrinsic electron trap.
Charge trapping in amorphous silica (a-SiO2) dielectric layer can degrade electrical performances of semicon-ductor devices. Earlier studies demonstrate that a SiO4 tetrahedra unit with a wide O-Si-O angle (>= 132.0 degrees) can act as an electron trapping site in unstrained a-SiO2 cells. With first-principle calculations, in conjunction with molecular dynamic calculations, this work investigates the impacts of uniaxial tensile strain on one-electron trapping behaviors of a-SiO2, including atomic configurations and electronic properties. Stable states of strained a-SiO2 cells with an extra electron indicate that a SiO4 with a wide O-Si-O angle (>= 132.0 degrees) and a long Si-O bond (>= 1.660 for all) making up the angle can act as a novel intrinsic electron tap. An electron trapping on this trap can generate a stable defect complex with two components: a negatively charged non-bridging oxygen hole center and a neutral oxygen vacancy with an unpaired electron.
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