Optical Properties of Neutral and Charged Low Band Gap Alternating Copolyfluorenes： TD-DFT Investigation

Electronic structure and optical properties of neutral and charged low band gap alternating copolyfluorenes （Green 1, which is based on alternating repeating units consisting of alkyl-substituted fluorene and a thiophene-[1,2,5]thiadiazolo-[3,4]quinoxaline-thiophene （T-TDQ-T） unit were investigated theoretically with time-dependent density functional theory （TD-DFT） method, and their excited state properties were further analyzed with 2D site and 3D cube representations. For neutral Green 1, the band gap, binding energy, exciton binding energy, and nuclear relaxation energy were obtained. The transition dipole moments of neutral and charged Green 1 are compared using 3D transition density, which reveals the orientation and strength of transition dipole moments. The charge redistribution of neutral and charged Green 1 upon excitation are displayed and compared with 3D charge difference density. The electron-hole coherences of neutral and charged Green 1 upon excitation are investigated with 2D site representation （transition density matrix）. The excited state properties of neutral Green 1 calculated with TD-DFT method are compared with that calculated with ZINDO method, which reveals the importance of electron-electron interaction （in TD-DFT） in the excited state properties.

Relationship between the parent charge transfer gap and maximum transition temperature in cuprates

One of the biggest puzzles concerning the cup- rate high temperature superconductors is what determines the maximum transition temperature （Tc,max）, which varies from less than 30 to above 130 K in different compounds. Despite this dramatic variation, a robust trend is that within each family, the double-layer compound always has higher Tc,max than the single-layer counterpart. Here we use scanning tunneling microscopy to investigate the electronic structure of four cuprate parent compounds belonging to two different families. We find that within each family, the double layer compound has a much smaller charge transfer gap size （ACT）, indicating a clear anticorrelation between AcT and Tc,max. These results suggest that the charge transfer gap plays a key role in the superconducting physics of cuprates, which shed important new light on the high To mechanism from doped Mott insulator perspective.

Imaging the atomic-scale electronic states induced by a pair of hole dopants in Ca_(2)CuO_(2)Cl_(2) Mott insulator

We use scanning tunneling microscopy to visualize the atomic-scale electronic states induced by a pair of hole dopants in Ca_(2)CuO_(2)Cl_(2)parent Mott insulator of cuprates.We find that when the two dopants approach each other,the transfer of spectral weight from high energy Hubbard band to low energy ingap state creates a broad peak and nearly V-shaped gap around the Fermi level.The peak position shows a sudden drop at distance around 4 a_(0)and then remains almost constant.The in-gap states exhibit peculiar spatial distributions depending on the configuration of the two dopants relative to the underlying Cu lattice.These results shed important new lights on the evolution of low energy electronic states when a few holes are doped into parent cuprates.