Anisotropic charge transport properties of chrysene derivatives as organic semiconductor: A computational study. (19th June 2018)

• Record Type: Journal Article
• Authors: Khatua, Rudranarayan; Sahoo, Smruti Ranjan; Sharma, Sagar; Thangavel, R.; Sahu, Sridhar
• Is Part Of: Journal of physical organic chemistry. Volume 31:Number 10(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-06-19
• Subjects: anisotropic mobility -- band‐structure calculation -- chrysene derivatives -- density functional theory -- density of states; Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.3859
• Languages: English
• ISSNs: 0894-3230

Abstract

Abstract: 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 maximum μ Φ h and μ Φ e of 0.052 and 0.102 cm 2 V −1 s −1, respectively, at Φ = 0°. The substitution of ‐SPh in BPSC and ‐OCH3 and ‐CO2 CH2 CH3 in ETCC have relatively more impact on band reduction than ‐OPh in DPC, thus facilitating electron transport in BPSC and ETCC. Abstract : A computational study of the charge transport properties of the chrysene derivatives has been performed using density functional theory. Our studies predict that these derivatives are wide‐band‐gap organic semiconductors with ambient stability and charge mobility.