Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session M63: Defects in Oxides and Chalcogenides
11:15 AM–2:15 PM,
Wednesday, March 4, 2020
Room: Mile High Ballroom 4D
Sponsoring
Units:
DMP DCMP FIAP
Chair: Cyrus Dreyer, State Univ of NY - Stony Brook
Abstract: M63.00006 : Hydrogen doping of crystalline/amorphous In2O3 interface: the structure and electronic properties.
Presenter:
Kapil Sharma
(Missouri Univ of Sci & Tech)
Authors:
Kapil Sharma
(Missouri Univ of Sci & Tech)
Julia Medvedeva
(Missouri Univ of Sci & Tech)
In this work, amorphous/crystalline In2O3 Interface with >100 initial locations of H radical is investigated using ab-initio molecular dynamics and density functional calculations. The relaxed structures and their electronic properties are analyzed based on the calculated total energy, interatomic distances, effective coordination numbers, local distortions, and charge density distribution before and after H-doping. In addition, the effect of H on the interface morphology and crystallization are investigated.
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