Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors

Elaborate and exhaustive first principles calculations were carried out to screen the novel properties of a series of acene fused buckybowls. The acene fused compounds exhibit hole transport property due to their higher electron injection and lower hole transport barrier relative to the work function potential of Au electrodes. The higher HOMO and lower LUMO energy levels suggest lower hole and electron injection barriers of F and CN substituted and boron doped bowls which indicates ambipolar property of these bowls. The dicyano substituted pentacene fused bowls show only electron transport property with lower LUMO (-4.26 eV to -4.27 eV) and higher HOMO (-5.56 eV to -5.90 eV) energy levels. High electron affinity (>2.80 eV) and low LUMO energy (< -4.00 eV) attributes air stability to these bowls. Curvature decreased frontier orbital energies and increased ionization energy and electron affinity of bowls. This study reveals substitution of electron withdrawing groups and boron doped acene fused bowls can be a prominent materials for ambipolar and electron transport organic semiconductors.