Electronic structure, optical properties and band edges of layered MoO3: A first-principles investigation
Review articleOpen access
Qian Qu - No affiliation found
2017/04/01 Full-length article DOI: 10.1016/j.commatsci.2017.01.014
Journal: Computational Materials Science
Highlights•The crystal lattice, band gap and band edges of layered MoO3 are reproduced.•The electronic structures of MoO3 are predominated by the in-plane atomic orbitals.•The anisotropic optical adsorption sources from state-resolved electrons near VBM.
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