Hybrid functional density functional theory calculations of the oxygen vacancy (VO) in monoclinic bulk WO(3) provide a coherent rationalization for the strong dependence of WO(3-x) electronic properties on the VO concentration and of the semiconductor-to-metal transition, a phenomenon intimately connected to the electrochromic effect. Different VO centers containing W(4+), W(5+), and W(6+) species are expected to coexist. Optical transition levels are 0.7-1.0 eV below the conduction band minimum, in agreement with experiments. The complex nature of V(O) in WO(3) can only be detected with methods that properly describe band gaps and polaronic distortions at defect sites.

Wang, F., DI VALENTIN, C., Pacchioni, G. (2011). Semiconductor-to-metal transition in WO(3-x): Nature of the oxygen vacancy. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 84(7), 073103 [10.1103/PhysRevB.84.073103].

Semiconductor-to-metal transition in WO(3-x): Nature of the oxygen vacancy

DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO
2011

Abstract

Hybrid functional density functional theory calculations of the oxygen vacancy (VO) in monoclinic bulk WO(3) provide a coherent rationalization for the strong dependence of WO(3-x) electronic properties on the VO concentration and of the semiconductor-to-metal transition, a phenomenon intimately connected to the electrochromic effect. Different VO centers containing W(4+), W(5+), and W(6+) species are expected to coexist. Optical transition levels are 0.7-1.0 eV below the conduction band minimum, in agreement with experiments. The complex nature of V(O) in WO(3) can only be detected with methods that properly describe band gaps and polaronic distortions at defect sites.
Articolo in rivista - Articolo scientifico
ossidi semiconduttori, DFT, vacanze di ossigeno
English
2011
84
7
073103
073103
none
Wang, F., DI VALENTIN, C., Pacchioni, G. (2011). Semiconductor-to-metal transition in WO(3-x): Nature of the oxygen vacancy. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 84(7), 073103 [10.1103/PhysRevB.84.073103].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/25805
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