Electronic structure, optical properties and band edges of layered MoO3: A first-principles investigation
Review articleOpen access
Abstract:

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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