Donor engineering of a benzothiadiazole-based D–A–D-type molecular semiconductor for perovskite solar cells: a theoretical study
Zhu‐Zhu Sun, Yushan Li, Xing-Lei Xu
Abstract
/SM37 system displays a more stable adsorption configuration and greater charge redistributions at the interface compared to YN1, which further promotes the separation of photogenerated electron-hole pairs. Moreover, larger Stokes shifts and better solubility are also acquired for the new HTMs. In summary, our calculations not only propose several potential highly efficient HTMs, but also provide useful insights at the atomic level for the experimental synthesis of new D-A-D-type HTMs.
Topics & Concepts
Perovskite (structure)SemiconductorMaterials scienceOptoelectronicsEngineering physicsNanotechnologyChemistryCrystallographyPhysicsPerovskite Materials and ApplicationsOrganic Electronics and PhotovoltaicsOrganic Light-Emitting Diodes Research