Tunable electronic structures and optical properties of fluorenone-based molecular materials by heteroatoms.

摘要: The ground-state and excited-state electronic structures as well the tunable optical properties of a variety newly designed fluorenone-based molecular materials have been theoretically investigated using density functional theory (DFT) time-dependent (TDDFT) methods. substitutes on O atom in carbonyl group fluorenone (FN) molecule with S (FN—C═S), Se (FN—C═Se), Te (FN—C═Te) atoms can significantly influence their structures, orbitals, geometric conformations, materials. Due to important difference electronegativity for O, S, Se, same group, dipole moment these is gradually decreased order FN, FN—C═S, FN—C═Se, FN—C═Te. At time, bond length C═X (X refers Te) increased ...