title: Impact of lattice distortion and electron doping on α-MoO3 electronic structure.
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.
authors.affiliation: Department of Physics, Yunnan University, Kunming 650091, China.
authors.forename: Peng-Ru
authors.initials: PR
authors.lastname: Huang
authors.affiliation: Department of Physics, Yunnan University, Kunming 650091, China.
authors.forename: Yao
authors.initials: Y
authors.lastname: He
authors.affiliation: Department of Physics, Hangzhou Normal University, Hangzhou 310036, China.
authors.forename: Chao
authors.initials: C
authors.lastname: Cao
authors.affiliation: 1] Department of Physics, Yunnan University, Kunming 650091, China [2] Department of Materials Science and Engineering, University of Toronto, 184 College Street, Toronto, Ontario M5S 3E4, Canada.
authors.forename: Zheng-Hong
authors.initials: ZH
authors.lastname: Lu