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Anisotropic charge transport properties of chrysene derivatives as organic semiconductor: A computational study
Author(s) -
Khatua Rudranarayan,
Sahoo Smruti Ranjan,
Sharma Sagar,
Thangavel R.,
Sahu Sridhar
Publication year - 2018
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3859
Subject(s) - chrysene , chemistry , homo/lumo , anisotropy , band gap , electron mobility , density functional theory , molecule , crystallography , computational chemistry , photochemistry , condensed matter physics , anthracene , organic chemistry , physics , quantum mechanics
We used density functional theory to calculate the angular resolution anisotropic charge mobility of the substituted chrysene molecules, viz, 4,10‐diphenoxychrysene (DPC), 4,10‐bis(phenylsulfanyl)chrysene (BPSC), and ethyl 8,9,12‐trimethoxychrysene‐6‐carboxylate (ETCC). The highest occupied molecular orbital–lowest unoccupied molecular orbital gap for DPC, BPSC, and ETCC was calculated to be 3.92, 3.83, and 3.81 eV, respectively, which inferred the compounds to be wide‐band‐gap semiconductors indicating that the compounds should have high stability in atmospheric conditions. The fact is also supported by electronic band‐structure calculation. In addition, higher electron affinity of studied compounds as compared with the bare chrysene molecule imparts enhancement of n‐type character in the compounds. The maximum hole ( μ Φ h ) and electron mobilities ( μ Φ e ) for DPC compound were found to be 0.739 cm 2 V −1 s −1 and 0.319 cm 2 V −1 s −1 , respectively, at Φ = 0°. On the other hand, in the case of BPSC crystal, comparatively larger anisotropic electron mobility (0.709 cm 2 V −1 s −1 at Φ = 0° and Φ = 179.90°) than the hole mobility (0.208 cm 2 V −1 s −1 at Φ = 127.19° and Φ = 307.10°) was noted. Similarly, in ETCC, the parallel dimers were found to contribute maximumμ Φ handμ Φ eof 0.052 and 0.102 cm 2 V −1 s −1 , respectively, at Φ = 0°. The substitution of ‐SPh in BPSC and ‐OCH 3 and ‐CO 2 CH 2 CH 3 in ETCC have relatively more impact on band reduction than ‐OPh in DPC, thus facilitating electron transport in BPSC and ETCC.