Photoinduced Charge Transport in a BHJ Solar Cell Controlled by an External Electric Field

Self Cite

Three benzimidazole-based organic dyes, possessing the same triphenylamine donors and cyanoacrylic acid acceptors with the bithiophene π-bridges combined in different nuclear positions of benzimidazole, were investigated in the utility of dye-sensitizer solar cells. The structure, molecular orbital and energy, absorption spectra and some important parameters (such as light harvesting efficiency (LHE), electron injection driving force, the electron injection time, chemical reactivity parameters, vertical dipole moment as well as interaction models of dye-I2) were obtained according to Newns–Anderson model and DFT calculation. The process and strength of charge transfer and separation were visualized with charge different density and index of spatial extent (S, D and Δq). Current work paid attention to the new T-shaped dyes to reveal the relation between the structure and photoelectric performance. Furthermore, nine dyes (substitution of alkyl chains and π-bridges) have been designed and characterized to screen promising sensitizer candidates with excellent photo-electronic properties.

mentioning

confidence: 99%

Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design

Song

et al. 2017

Self Cite

“…It is noticeable that, due to the rapid progress of single-molecule technologies 1 2 3 4 , various kinds of studies on single-molecules or atomic clusters have been presented recently 5 6 7 8 , and the results of experimental probing of molecular devices are more and more stable and often consist very well with each other although different technologies are employed 8 9 . Simultaneously, many theoretical methods have been developed which give deep insights into the electronic transport mechanisms of molecular junctions 10 11 12 13 14 15 16 17 18 19 20 21 22 , such as non-equilibrium electron transport 11 , elastic and inelastic electron transports 12 21 , photoinduced charge transport 19 , scattering or tunneling effects 17 23 , dimension effect of electrodes 15 , and so on. Based on those theoretical models, the functional properties of single-molecule devices have been studied systematically, including molecular rectifier 24 , molecular switch 8 , molecular transistor 25 , etc.…”

mentioning

confidence: 99%

A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)

Liu

Wang

2016

Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4′-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4′-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing.

“…S3 ). These phenomenons may be explained with proton transfer mechanism 38 39 40 41 . Therefore, the Raman spectrum obtained from the solid PNTP is not from the PNTP itself, but the dimer structure shown in the insert of Fig.…”

Section: Resultsmentioning

confidence: 96%

The discovery of the hydrogen bond from p-Nitrothiophenol by Raman spectroscopy: Guideline for the thioalcohol molecule recognition tool

Ling

Xie

Liu

et al. 2016

Inter- and intra- molecular hydrogen bonding plays important role in determining molecular structure, physical and chemical properties, which may be easily ignored for molecules with a non-typical hydrogen bonding structure. We demonstrated in this paper that the hydrogen bonding is responsible for the different Raman spectra in solid and solution states of p-Nitrothiophenol (PNTP). The consistence of the theoretical calculation and experiment reveals that the intermolecular hydrogen bonding yields an octatomic ring structure (8) of PNTP in the solid state, confirmed by the characteristic S-H---O stretching vibration mode at 2550 cm−1; when it comes to the solution state, the breakage of hydrogen bond of S-H---O induced the S-H stretching vibration at 2590 cm−1. Our findings may provide a simple and fast method for identifying the intermolecular hydrogen bonding.