End-capped modeling of dithienopicenocarbazole based derivatives for high-performance photovoltaic cells with optoelectronic response over 900 nm

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

“…An in-depth analysis of molecular orbitals was conducted by studying FMOs (frontier molecular orbitals) and NTOs (natural transition orbitals). The charge transition from HOMO to LUMO depends upon the dispersion of the FMOs. − The other name for HOMO is the valence band, while LUMO is also known as the conduction band, as the electron is relocated from the HOMO to LUMO. However, the difference between these two bands is entitled as band gap ( E g ), which governs the performance of an OSC device.…”