Experimental and theoretical exploration of bismuth oxyhalide (BiOX, X = Cl, Br, I) nanoparticles in thermoelectric, optoelectronic, and photocatalytic applications.

ABSTRACT: Here, we performed first-principles density functional theory (DFT) modeling coupled with the Boltzmann transport equation to explore hydrothermally synthesized bismuth oxyhalides (BiOX, X = Cl, Br, I) nanoparticles. The correlation between BiOX crystallographic and elastic properties was established from the equation of state and elastic tensor simulations. The phonon calculations inferred the dynamical stability and infrared activity of BiOX. The Raman absorptions were reproduced in Raman tensor simulations. The field emission scanning electron microscopy revealed average particle sizes of 154, 221, and 71 nm for BiOCl, BiOBr, and BiOI, respectively. The elemental identification and chemical state analysis were performed with energy-dispersive X-ray spectroscopy and X-ray photoelectron s

SUBMITTER: Sabuj IH 

PROVIDER: S-EPMC12809669 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature