Zi-Jiang Liu

TL;DR: In this paper, the geometry, electronic structure, polarizability and hyperpolarizability of organic dye sensitizer TA-St-CA, which contains a π-conjugated oligo-phenylenevinylene unit with an electron donor-acceptor moiety, was studied using density functional theory (DFT), and the electronic absorption spectrum was investigated via time-dependent DFT (TD-DFT) with several hybrid functionals.

TL;DR: It is concluded that for epitaxial systems, correlation strength can be tuned by changing orbital hybridization, thus affecting the Coulomb repulsion, U, instead of by changing the band structure as the common paradigm in bulks.

TL;DR: The extending of conjugate bridge with thiopene units in organic dye is an effective way to increase the harvest of solar light, and it is also favorable for electron injection due to their larger ΔGinject, while the inversely correlated relationship between EBE and LHE implies that the dyes with lower EBE produce more efficient light harvesting.

TL;DR: It is demonstrated that the TE performance of Bi2O2Se can be significantly improved by application of tensile strain and the Bi2 O2Se monolayer has great potential as a TE material.

TL;DR: The analysis of excited states properties and the free energy changes for electron injection support that the better performance of YD2-o-C8 in DSSCs result from the more excited states with ECTE character and the larger absolute value of free energy change for electron injections.