DFT Study of Polythiophene Energy Band Gap and Substitution Effects

Table 3

Energy values of (eV), (eV), (eV), and the open circuit voltage (eV) of the studied molecules.

Compounds		(eV)	(eV)	(eV)	(eV) exp	(eV)
8T		−4.73	−2.31	2.42	2.00 [22]	0.73
8TOOC		−4.16	−1.70	2.46		0.16
8TCOC	(HT)	−4.62	−1.96	2.66		0.62
	(HH)	−4.90	−1.88	3.02		0.90
	(TT)	−4.91	−1.81	3.10		0.91
8TOC	(HT)	−3.87	−1.96	1.91		—
	(HH)	−3.89	−1.82	2.07		—
	(TT)	−3.99	−1.86	2.13	1.6 [23]	—
PCBM [24, 25]		−6.10	−3.70