DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap

Figures & data

Figure 1. The synthetic procedure of the five novel polythiophenes containing benzo[d]thiazole and benzo[d]oxazole

Figure 2. Structured shape, electronic structure of P1: C₁₁H₇NS-O (a1, b1), P3: C₁₈H₉ON₂S₂-H (a2, b2)

Table 1. Structural characteristic quantities of P1 and P3

Polymer	P1: C11H7NS-O	P3: C18H9ON2S2-H
a(Å)	10.0994	10.0946
b(Å)	10.0049	9.9874
c(Å)	24.994	39.9954
α(^0)	90.0035	89.9906
β(^0)	90.0049	89.9875
γ(^0)	89.9938	89.9908
Etot(eV)	−1904	−3348
Eg(eV)	0.6210	0.0060

Figure 3. Structured shape, electronic structure of P1: C₁₁H₇NS-O (a1, b1), P2: C₁₁H₇NS-S (a2, b2), P3: C₁₈H₉ON₂S₂-H (a3, b3), P4: C₁₈H₉ON₂S₂-OCH₃ (a4, b4), P5: C₁₈H₉ON₂S₂-Cl (a5, b5)

Table 2. Structural characteristics of polymers (P1-P5) with different impurities

Polymer	P1: C11H7NS-O	P2: C11H7NS-S	P3: C18H9ON2S2-H	P4: C18H9ON2S2-OCH3	P5: C18H9ON2S2-Cl
a(Å)	10.0994	10.0899	10.0946	10.0976	10.0963
b(Å)	10.0049	9.9943	9.9874	15.0001	14.9870
c(Å)	24.9940	24.9972	39.9954	39.9983	39.9955
α(^0)	90.0035	89.9978	89.9906	89.9997	89.9994
β(^0)	90.0049	90.0006	89.9875	90.0003	90.0009
γ(^0)	89.9938	89.9659	89.9908	89.9979	89.9997
Etot(eV)	–1904	–2548	–3348	–3575	–4264
Eg(eV)	0.6210	0.2390	0.0060	0.0640	0.0645

Figure 4. Electron density in the energy bands (E) of P1, P2, P3, P4, and P5

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.