@article{article_410314, title={New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation}, journal={Turkish Computational and Theoretical Chemistry}, volume={2}, pages={36–48}, year={2018}, DOI={10.33435/tcandtc.410314}, author={Bouachrıne, Mohammed and Abram, Tayeb and Kacimi, Rachid and Bejjit, Lahcen and Nassiri Bennani, Mohammed}, keywords={Electronic properties,thiophene,DFT,organic materials,solar cells}, abstract={<p class="MsoNormal" style="margin-bottom:6pt;text-align:justify;line-height:150%;"> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us">Theoretical study on the geometries,
electronic properties and absorption spectra of these five conjugated compounds
based on thiophene are studied by Density Functional Theory (DFT) method at
B3LYP level with 6-31G(d,p) basis set. 
The absorption properties were calculated starting at the optimized
structures are calculated using TD-B3LYP/6-31G(d,p) method. The HOMO, LUMO, Gap
energy, Voc , </span> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us"> ionization potentials
(IP)/electron affinities (EA) </span> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us">and </span> <span style="font-size:10pt;line-height:150%;">λ </span> <sub> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us">max </span> </sub> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us">   of these
compounds have been calculated and reported in this paper. The objective of
this study; is to evidence the relationship between chemical structure of these
organic materials and their properties optoelectronic </span> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us">and
photovoltaic </span> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us"> of ways has conceive
thereafter the compounds with effective character for solar cells. </span> <b> <i> <span lang="en-us" xml:lang="en-us">  </span> </i> </b> </p> <p> <b> <i> </i> </b> </p> <b> <i> </i> </b> <p class="MsoNormal" style="margin-bottom:6pt;text-align:justify;line-height:150%;"> <b> <span lang="en-us" style="font-size:10pt;line-height:150%;" xml:lang="en-us"> </span> </b> </p> <p> <b>  </b> </p> <b> </b> <p class="MsoNormal" style="text-align:justify;"> <br /> </p>}, number={2}, publisher={Koray SAYIN}