First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi2MoO6
Shahad Saroar,
Shadmin Sultana,
Sadiq Shahriyar Nishat
et al.
Abstract:The wide band gap
γ-Bi2MoO6 (BMO) has
tremendous potential in emergent solar harvesting applications. Here
we present a combined experimental–first-principles density
functional theory (DFT) approach to probe physical properties relevant
to the light sensitivity of BMO like dynamic and structural stability,
Raman and infrared absorption modes, value and nature of band gap
(i.e., direct or indirect), dielectric constant, and optical absorption,
etc. We solvothermally synthesized wide band gap Pca21 phase pure B… Show more
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