<abstract xmlns="http://www.w3.org/1999/xhtml"> Various photovoltaic parameters, i.e., electron injection (ΔGinject.), electronic coupling constants (|VRP|), light harvesting efficiencies (LHE), band alignment and electronic properties of five chalcone derivatives were studied by density functional theory (DFT) and time domain. The light was also shed on the effect of different electron donating groups and their strength intensity on the electronic and charge transfer properties. The balanced hole and electron reorganization energies for Comp 4 showed that it might have better ambipolar charge transfer in nature. The strong electron donating group(s) usually enhance(s) the ΔGinject. and |VRP| of chalcones as -N(CH3)2 > OCH3 > OH. Additionally, ΔGinject. and |VRP| of various substituted chalcone derivatives have been observed as trimethoxy > dimethoxy > monomethoxy. The greater electron donating ability of substituents is also favorable for the staggered band alignment. The superior ΔGinject. of all the studied chalcones than of the referenced compounds disclosed that the prior compounds would be proficient photovoltaic materials.</abstract>

Various photovoltaic parameters, i.e., electron injection (ΔGinject.), electronic coupling constants (|VRP|), light harvesting efficiencies (LHE), band alignment and electronic properties of five chalcone derivatives were studied by density functional theory (DFT) and time domain. The light was also shed on the effect of different electron donating groups and their strength intensity on the electronic and charge transfer properties. The balanced hole and electron reorganization energies for Comp 4 showed that it might have better ambipolar charge transfer in nature. The strong electron donating group(s) usually enhance(s) the ΔGinject. and |VRP| of chalcones as -N(CH3)2 > OCH3 > OH. Additionally, ΔGinject. and |VRP| of various substituted chalcone derivatives have been observed as trimethoxy > dimethoxy > monomethoxy. The greater electron donating ability of substituents is also favorable for the staggered band alignment. The superior ΔGinject. of all the studied chalcones than of the referenced compounds disclosed that the prior compounds would be proficient photovoltaic materials.

Exploration of donor effect on electron injection and photovoltaic properties of chalcone derivatives

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Various photovoltaic parameters, i.e., electron injection (ΔGinject.), electronic coupling constants (|VRP|), light harvesting efficiencies (LHE), band...

Exploration of donor effect on electron injection and photovoltaic properties of chalcone derivatives

Published Online: Jun 25, 2018

Page range: 276 - 282

Received: Dec 10, 2017

Accepted: Mar 09, 2018

DOI: https://doi.org/10.1515/msp-2018-0030

Keywords
renewable energy, photovoltaic properties, density functional theory (DFT), band alignment, charge transfer properties, electron injection

© 2018 Ahmad Irfan, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Exploration of donor effect on electron injection and photovoltaic properties of chalcone derivatives

Published Online: Jun 25, 2018

Page range: 276 - 282

Received: Dec 10, 2017

Accepted: Mar 09, 2018

DOI: https://doi.org/10.1515/msp-2018-0030

Keywordsrenewable energy, photovoltaic properties, density functional theory (DFT), band alignment, charge transfer properties, electron injection

© 2018 Ahmad Irfan, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
renewable energy, photovoltaic properties, density functional theory (DFT), band alignment, charge transfer properties, electron injection