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- Title
Impact of lattice distortion and electron doping on α-MoO<sub>3</sub> electronic structure.
- Authors
Peng-Ru Huang; Yao He; Chao Cao; Zheng-Hong Lu
- Abstract
Band structure of transition metal oxides plays a critical role in many applications such as photo-catalysis, photovoltaics, and electroluminescent devices. In this work we report findings that the band structure of MoO3 can be significantly altered by a distortion in the octahedral coordination structure. We discovered that, in addition to epitaxial type of structural strain, chemical force such as hydrogen inclusion can also cause extended lattice distortion. The lattice distortion in hydrogenated MoO3 led to a significant reduction of the energy gap, overshadowing the Moss-Burstein effect of band filling. Charge doping simulations revealed that filling of conduction band drives the lattice distortion. This suggests that any charge transfer or n-type electron doping could lead to lattice distortion and consequentially a reduction in energy gap.
- Subjects
ENERGY bands; TRANSITION metal oxides; PHOTOCATALYSIS; PHOTOVOLTAIC power generation; ELECTROLUMINESCENT devices; OCTAHEDRAL molecules; BAND gaps
- Publication
Scientific Reports, 2014, p1
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/srep07131