"Doping" pentacene with sp(2)-phosphorus atoms: towards high performance ambipolar semiconductors

Area of Science:

• Materials Science
• Organic Electronics
• Computational Chemistry

Background:

• Black phosphorus sheets have shown promise, motivating the study of related materials.
• Pentacene is a well-studied organic semiconductor, serving as a base for modifications.

Purpose of the Study:

• To investigate the impact of sp(2)-phosphorus doping on pentacene's properties.
• To explore phosphapentacenes as potential candidates for advanced organic electronic devices.

Main Methods:

• Theoretical investigations using computational chemistry methods.
• Analysis of electronic structure and reorganization energies.

Main Results:

• Increased sp(2)-phosphorus contribution to frontier molecular orbitals significantly reduces hole and electron reorganization energies.
• Dramatic red-shift in the absorption spectra of pentacene derivatives.
• Achieved record low hole and electron reorganization energies (69.80 and 95.74 meV) in heteropentacene derivatives.

Conclusions:

• Phosphapentacenes exhibit promising optical and charge transport characteristics.
• These materials could enhance organic field-effect transistor mobilities and organic photovoltaic power conversion efficiencies.