Quantum Chemical Simulation of the Structure and Electronic Properties of Inorganic BiI3 Fullerenes

The existence of zero-dimensional layered bismuth(III) iodide hollow nanostructures is predicted; their models are constructed. Thermodynamic stability and electronic properties of BiI3 fullerenes with tetrahedral, octahedral, and icosahedral morphologies and the number of atoms up to ~1000 are studied by the density functional theory method. The strain energy of BiI3 fullerenes decreases with their increasing size, tetrahedral and octahedral morphologies being the most stable ones. Independently of the size and morphology, all the considered BiI3 fullerenes are semiconductors with a bandgap smaller by 0.6-1.9 eV than that of the BiI3 monolayer.