First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi₂MoO₆.

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 BMO (≳3 eV) for two different pH values of 7 and 9. The structural parameters were correlated with the stability of BMO derived from elastic tensor simulations. The desired dynamical stability at T = 0 K was established from the phonon vib

SUBMITTER: Saroar S 

PROVIDER: S-EPMC11360022 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature