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

Abstract

A detailed density functional theory investigation of He 2-encapsulated fullerene C 36 and C 40 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 2 , when it is confined inside the fullerenes, repulsive interaction is observed due to the presence of dominant repulsive energy term. Fullerene C 40 , with greater size, makes the incorporation of He 2 much easier than C 36 as confirmed from the study of boundary crossing barrier. In addition, we have studied the possibility of using He 2-incorporated fullerene as acceptor material in dye-sensitized solar cell (DSSC). Based on the highest energy gap, He 2 @C 40 and bare C 40 fullerenes are chosen for this purpose. Dye constructed with He 2 @C 40 as an acceptor has the highest light-harvesting efficiency and correspondingly will possess the maximum short circuit current as compared to pure C 40 acceptor.

Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations

“…56,57 Fullerene is a closed cage carbon nanostructure, possessing fascinating properties and it covers a broad eld of research. [58][59][60] Both pristine, as well as doped fullerenes, have been used as hydrogen storage material. 35,36 Apart from carbon, nitrogen and boron are also used as host materials for storing hydrogen molecules both theoretically and experimentally.…”

Designing of PC31BM‐based acceptors for dye‐sensitized solar cell

“…[21] Electron-deficient groups are being used as acceptors for dyes, and fullerenes with their inherent electrondeficient characteristic are mostly suitable. [22][23][24][25] This feature makes fullerene a potential candidate for acceptor in solar cell, [26][27][28] nonlinear application, [29,30] optoelectronics, [31] and in gas sensing application. [32] Among the fullerene acceptors, [6,6]-phenyl-C 61 -butyric acid methyl ester (PC 61 BM) [24] has been investigated widely by both experimentalists and theorists.…”

“…[32] Among the fullerene acceptors, [6,6]-phenyl-C 61 -butyric acid methyl ester (PC 61 BM) [24] has been investigated widely by both experimentalists and theorists. Endohedral fullerenes are also used as acceptor units in solar cell devices, [26,27] where the trapped atoms or molecules contribute to the carrier transport efficiencies. In the conventional PCBM, in addition to fullerene C 60 , fullerene C 70 is also used.…”

Electronic, vibrational and optical properties of two-electron atoms and ions trapped in small fullerene-like cages

“…Because of the cage-like structure of fullerenes, the major challenge is to discover the feasibility of hosting atoms, ions and small molecules [17][18][19][20][21] inside. Resulting systems, known as endohedral fullerenes, define a new class of materials [22] and have increased the range of applications [23,24], other related issue is that fullerene-like structures formed by different atoms of carbon have been proposed and investigated. Examples of these systems are the cage structures formed by boron [25,26], bismuth [27][28][29], silicon [30][31][32], and bromine [33].…”