Structural modification on Dimethoxythienothiophene based non-fullerene acceptor molecule for construction of high-performance organic chromophores by employing DFT approach

Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

“…In addition, a value of 0.3 was also subtracted as a common empirical value in fullerene acceptor based solar cells. 71 Eqn (7) mathematically represents the relation stated above , 66 and the thus attained values are represented pictorially in Fig. 12.…”

“…But, in a highly planar molecule due to the cancellation of opposite charges within its structure, the dipole moment is generally quite lowered. 66 The values of dipole moments in the gas phase, as well as DCM solvent, are summarized in Table 8 . In the gas medium, the dipole moment is following the declining order of D4 (11.73 D) > D1 (7.16 D) > D3 (6.51 D) > D2 (2.36 D) > R (0.83 D), while D4 (14.75 D) > D1 (8.80 D) > D3 (8.13 D) > D2 (3.45 D) > R (1.09 D) is the observed trend of molecules in DCM, as seen in Fig.…”

“…But, in a highly planar molecule due to the cancellation of opposite charges within its structure, the dipole moment is generally quite lowered. 66 The values of dipole moments in the gas phase, as well as DCM solvent, are summarized in Table 8. In the gas medium, the dipole moment is following the declining order of D4 (11. .…”

Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells

“…The optical properties of organic photovoltaic devices and the amount of radiation produced by electrical stimulation between two levels of energy are both highly dependent on a dimensionless quantity termed oscillator strength ( f ). 51 Energy needed to make a likely transition is called excitation energy ( E x ), 52 as a matter of fact, improving ICT functionality can be achieved by expanding the absorption spectrum, decreasing the E x , or raising the f . 53 Compared to IDSTR, IDST1–IDST7 molecules have lower E x while IDST4–IDST7 molecules have higher f , in consequence of this, they might have more efficient ICT.…”

Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

“…47 For this investigation, we can only focus on internal RE since we cannot use external RE to verify our estimations. Using eqn (1) and (2), 48 we calculated the RE for hole ( λ + ) and electron ( λ − ) mobility. λ + = [ E + 0 − E 0 ] + [ E 0 + − E + ] λ − = [ E − 0 − E 0 ] + [ E 0 − − E − ] E + 0 and E − 0 signifies the neutral energies of the molecules generated from the optimal form of cation and anions. Anion and cation energies, E 0 − and E 0 + are calculated from the ground state optimization of the neutral molecule.…”