Author/Authors :
Ruini، نويسنده , , A. and Bussi، نويسنده , , G. and Ferretti، نويسنده , , A. and Caldas، نويسنده , , M.J. and Molinari، نويسنده , , E.، نويسنده ,
Abstract :
We investigate two phases of polythiophene crystals by means of first-principles calculations, focusing on the effect of the different structure on charge transport parameters and luminescence quantum yield. The resulting microscopic interpretation highli
Keywords :
Density-functional theory , optical absorption , charge transport , Polythiophene
