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The three organic dye molecules (JY31, JY32 and JY33) were applied to the photoactive layer in solar cells. Photophysical and photochemical characteristic have been investigated with natural bond orbital (NBO), frontier molecular orbital, ionization potentials, electron affinities, absorption properties, reorganization energies, static first hyperpolarizability, emission characteristics, IR spectra, charge density difference; the influence of alkyl chains and 4-butoxyphenyl on properties were revealed; Subsequently, three new molecules JY33-1, JY33-2 and JY33-3 were designed by inserting the electron withdrawing group -CN into the acceptor part of JY33 in order to understand molecular engineering mechanism. The results show that the three original molecules have relatively high molar extinction coefficients, and the molecule of JY33 with a 4-butoxyphenyl group enables a bathochromic shift in absorption spectrum and is beneficial to improve the hole transport, injection capacity and ICT properties as well as better energy levels matching. The current study provides an effective channel for manipulating performance in materials design of solar cells.
This article was published in the following journal.
Name: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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Organic chemicals where aryl or alkyl groups are joined by two nitrogen atoms through a double bond (R-N=N-R'; R and R' may be either aryl or alkyl). They may be used as DYES.
Compounds derived from organic or inorganic acids in which at least one hydroxyl group is replaced by an –O-alkyl or other organic group. They can be represented by the structure formula RCOOR’ and are usually formed by the reaction between an acid and an alcohol with elimination of water.
Polypeptide chains, consisting of 211 to 217 amino acid residues and having a molecular weight of approximately 22 kDa. There are two major types of light chains, kappa and lambda. Two Ig light chains and two Ig heavy chains (IMMUNOGLOBULIN HEAVY CHAINS) make one immunoglobulin molecule.
Organic compounds having two alkyl or aryl groups bonded to an oxygen atom, as in the formula R1–O–R2.
The smaller subunits of MYOSINS that bind near the head groups of MYOSIN HEAVY CHAINS. The myosin light chains have a molecular weight of about 20 KDa and there are usually one essential and one regulatory pair of light chains associated with each heavy chain. Many myosin light chains that bind calcium are considered "calmodulin-like" proteins.