AUTHOR=Paul Debolina , Dua Harkishan , Sarkar Utpal 

TITLE=Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

JOURNAL=Frontiers in Chemistry

VOLUME=8

YEAR=2020

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2020.00621

DOI=10.3389/fchem.2020.00621

ISSN=2296-2646

ABSTRACT=<p>A detailed density functional theory investigation of He<sub>2</sub>-encapsulated fullerene C<sub>36</sub> and C<sub>40</sub> has been presented here. When confinement takes place, He-He bond length shortens and a non-covalent type of interaction exists between two He atoms. Energy decomposition analysis shows that though an attractive interaction exists in free He<sub>2</sub>, when it is confined inside the fullerenes, repulsive interaction is observed due to the presence of dominant repulsive energy term. Fullerene C<sub>40</sub>, with greater size, makes the incorporation of He<sub>2</sub> much easier than C<sub>36</sub> as confirmed from the study of boundary crossing barrier. In addition, we have studied the possibility of using He<sub>2</sub>-incorporated fullerene as acceptor material in dye-sensitized solar cell (DSSC). Based on the highest energy gap, He<sub>2</sub>@C<sub>40</sub> and bare C<sub>40</sub> fullerenes are chosen for this purpose. Dye constructed with He<sub>2</sub>@C<sub>40</sub> as an acceptor has the highest light-harvesting efficiency and correspondingly will possess the maximum short circuit current as compared to pure C<sub>40</sub> acceptor.</p>