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R. LIANG1,* , J. WU1, N. LI2, X. LIU2
We calculated the electronic str uctu re and optical properties of monoclinic vanadium dioxide (VO2 containing diffe rent amount of oxygen vacancies in the scheme of GGA+ U. The O-vacancy concentrations were se t as 0%, 1.04% and 2.08 %, respectively. Our results show that the ban d gap descen ds as the O-vacancy concentration ascends in VO2 (indicating that O-vacancies contribute to the process of metal insulator transition (in VO2 by reducing the energy barrier needed for phase transition. Besides, O-vacancies also affect the optical transition properties of VO2. A s the number of O-vacancies increases in VO2 (M1), the light transmittance decreases in the infr ared range and increases in the visible and ultra violet region, which has rarely been studied in theoretical simulation works studying the effect of O-vacancies on the phase transition properties of VO2 may help to understand its phase change mechanism and extend its application..
Vanadium dioxide, Oxygen vacancy, Metal insulator transition, Density functional theory.
R. LIANG, J. WU, N. LI, X. LIU, Effect of oxygen vacancies on the electronic and optical properties of vanadium dioxide, Optoelectronics and Advanced Materials - Rapid Communications, 10, 3-4, March-April 2016, pp.191-195 (2016).
Submitted at: April 23, 2015
Accepted at: April 5, 2016
Optoelectronics and Advanced Materials - Rapid Communications
(2022): 0.5 - 2022 Journal Citation Reports (Clarivate Analytics, 2023)
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