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Electronic and optical properties of CS and CSSe molecules and crystals
Hetero[8]circulenes have been proposed as promising fluorescent emitters for organic light-emitting diodes and as emerging materials in the construction of organic solar cells. Among them, octathio[8]circulene (C 16 S 8 ) and its derivative tetrathiotetraseleno[8]circulene (C 16 S 4 Se 4 ) crystals...
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| Published in: | New journal of chemistry 2022-07, Vol.46 (28), p.13513-13518 |
|---|---|
| Main Authors: | , , , , , , , |
| Format: | Article |
| Language: | |
| Online Access: | Get full text |
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| Summary: | Hetero[8]circulenes have been proposed as promising fluorescent emitters for organic light-emitting diodes and as emerging materials in the construction of organic solar cells. Among them, octathio[8]circulene (C
16
S
8
) and its derivative tetrathiotetraseleno[8]circulene (C
16
S
4
Se
4
) crystals have been highlighted as efficient charge transport materials in field-effect devices. Using density functional theory, we investigate in this paper the electronic and optical properties of the C
16
S
8
and C
16
S
4
Se
4
molecules and crystals in order to revise previously reported controversial experimental data and report highly reproducible new results. We find that formation of the crystals results in a significant band gap decrease (∼0.6-0.7 eV) caused by relatively strong intermolecular interactions. A partial replacement of S atoms with Se atoms also leads to a small band gap reduction. The C
16
S
8
crystal demonstrates a band gap of 3.32 eV, while a band gap of 3.20 eV is found for C
16
S
4
Se
4
. Both C
16
S
8
and C
16
S
4
Se
4
compounds are optically transparent in the visible region, confirming the absence of red coloration reported previously in one of experimental papers. The C
16
S
8
and C
16
S
4
Se
4
crystals demonstrate anisotropic electronic, mechanical and optical properties. These findings might initiate future experimental studies of the red color origin for C
16
S
8
and provide insight for the design and engineering of C
16
S
8
and C
16
S
4
Se
4
based charge transport and optical devices.
Here we report electronic and optical properties of C
16
S
8
and C
16
S
4
Se
4
molecules and crystals and resolve previously reported experimental inconsistencies. |
|---|---|
| ISSN: | 1144-0546 1369-9261 |
| DOI: | 10.1039/d2nj02539f |