Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells
It is very important to reveal the influence of different electric field directions on dye sensitizers. Thus, in this study, we investigated the electronic structures and optical properties of six designed aryl amine organic dye models under different electric fields using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Moreover, the electronic structures and optical properties of these studied dyes with different electric field in tetrahydrofuran (THF) were also calculated. The key parameters of the short-circuit current density (Jsc), including light harvesting efficiency (LHE) and intra-molecular charge transfer (ICT), are discussed in detail. With …
How does graphene enhance the photoelectric conversion efficiency of dye sensitized solar cells? An insight from a theoretical perspective
The main goal of this work is to clearly answer the question from a theoretical perspective: how does graphene enhance the photoelectric conversion efficiency in the semiconducting layer of a dye sensitized solar cell? Several arrangements of the graphene layer between the dye molecule and the TiO2 (101) surface are carefully studied and discussed. The dynamic interfacial electron propagations are simulated with consideration of the underlying nuclear motion effect. Theoretical investigation shows that graphene can speed up the electron injection from the dye molecules to the semiconductor layer, only when the graphene sheet is bonded to the TiO2 surface via C–Ti bonds. The excited electron…
A novel T-C3N and seawater desalination
A structurally stable stacked multilayer carbonitride is predicted with the aid of ab initio calculations. This carbonitride consists of C3N tetrahedra, and is similar to T-carbon and thus named T-C3N. Its 2-dimensional (2D) monolayer is also carefully investigated in this work. The studies on electronic properties reveal that bulk and 2D T-C3N are insulators with a 5.542 eV indirect band gap and a 5.741 eV direct band gap, respectively. However, the monolayer T-C3N exhibits an excellent uniform porosity. Its 5.50 A pore size is perfect for water nanofiltration. The adsorption and permeation of water molecules on the monolayer T-C3N are investigated. Its promising potential application in h…