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Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?
Frontiers in Chemistry ( IF 5.5 ) Pub Date : 2020-06-15 , DOI: 10.3389/fchem.2020.00621
Debolina Paul 1 , Harkishan Dua 1 , Utpal Sarkar 1
Affiliation  

A detailed density functional theory investigation of He2-encapsulated fullerene C36 and C40 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 He2, when it is confined inside the fullerenes, repulsive interaction is observed due to the presence of dominant repulsive energy term. Fullerene C40, with greater size, makes the incorporation of He2 much easier than C36 as confirmed from the study of boundary crossing barrier. In addition, we have studied the possibility of using He2-incorporated fullerene as acceptor material in dye-sensitized solar cell (DSSC). Based on the highest energy gap, He2@C40 and bare C40 fullerenes are chosen for this purpose. Dye constructed with He2@C40 as an acceptor has the highest light-harvesting efficiency and correspondingly will possess the maximum short circuit current as compared to pure C40 acceptor.



中文翻译:

富勒烯笼中稀有气体二聚体的限制作用:它可以用作DSSC的受体吗?

此处介绍了He 2封装的富勒烯C 36和C 40的详细密度泛函理论研究。当发生限制时,He-He键的长度缩短,并且两个He原子之间存在非共价相互作用。能量分解分析表明,尽管游离He 2中存在有吸引力的相互作用,但当其被限制在富勒烯内部时,由于存在主要的排斥能量项,因此观察到了排斥相互作用。富勒烯C 40的尺寸较大,使He 2的掺入比C 36容易得多跨界障碍研究证实。此外,我们研究了在染料敏化太阳能电池(DSSC)中使用掺有He 2的富勒烯作为受体材料的可能性。基于最高能隙,为此选择了He 2 @ C 40和裸C 40富勒烯。与纯C 40受体相比,以He 2 @C 40作为受体构造的染料具有最高的光收集效率,并因此具有最大的短路电流。

更新日期:2020-08-06
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