Effects of Several Auxiliary Acceptors and Anchoring Groups on Charge Transfer and Photophysical Properties of D-A-π-A Type DSSCs: A DFT Study.

In this paper, we performed theoretical studies on the twelve D-A-π-A type organic dyes (G-1 ~ G-3, M-1 ~ M-3, J-1 ~ J-3, and S-1 ~ S-3) with 9-phenylcarbazole as the electron donor in anticipation of the application of these dyes in dye-sensitized solar cells (DSSCs). DFT and TD-DFT methods are applied to investigate in detail the molecular geometries, frontier molecular orbitals (FMOs), absorption spectra, charge density difference (CDD), and transition density matrix (TDM) of several dyes. The results show that the M-series (M-1 ~ M-3) dyes have the largest dihedral angles between the electron donor and the auxiliary acceptor and also has the largest energy gaps in HOMO-LUMO orbitals, which greatly reduces the charge transfer efficiency.

Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions.

Integrated atomistic and molecular dynamic simulations are used to characterize the role hydrogen bonding and interchain interactions on structures and phase transitions of novel bent-core-like mesogenic materials that exhibit new self-assembly features, attractive to the development of functional materials. Multi-step simulations were carried out to model phase transitions and various spectra of two complex mesogenic materials formed from acid functionalized azo compounds, 4-[2,3,4-tri(octyloxy)phenylazo] benzoic acid and 4-[2,3,4- tri(heptyloxy)phenylazo] benzoic acid. The simulations contain three consecutive steps, involving molecular quantum chemistry, molecular crystal packing, and super cell molecular dynamics calculations.

Stabilizing black phosphorus inorganic small-molecular HBO.

Taking the degradation mechanism into consideration, inorganic small-molecular H3BO3 was selected for surface coordination of black phosphorus (BP). The successful coordination between BP and H3BO3 not only improves the ambient stability of BP, but also preserves the intrinsic properties of BP without distorting its structure.