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Title: Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase

The effect of the doped boron on the phase transition temperature between the monoclinic phase and the rutile phase of VO{sub 2} has been studied by performing first-principles calculations. It is found that the phase transition temperature decreases linearly with increasing the doping level of B in each system, no matter where the B atom is in the crystal. More importantly, the descent of the transition temperature is predicted to be as large as 83 K/at. % B, indicating that the boron concentration of only 0.5% can cause the phase transition at room temperature. These findings provide a new routine of modulating the phase transition of VO{sub 2} and pave a way for the practicality of VO{sub 2} as an energy-efficient green material.
Authors:
;  [1] ;  [2] ;  [1] ;  [3]
  1. Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)
  2. Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)
  3. (China)
Publication Date:
OSTI Identifier:
22415389
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BORON; CRYSTALS; DOPED MATERIALS; MONOCLINIC LATTICES; PHASE TRANSFORMATIONS; RUTILE; TRANSITION TEMPERATURE; VANADIUM OXIDES