Collectively induced quantum-confined Stark effect in monolayers of molecules consisting of polar repeating units.

ABSTRACT: The electronic structure of terpyrimidinethiols is investigated by means of density-functional theory calculations for isolated molecules and monolayers. In the transition from molecule to self-assembled monolayer (SAM), we observe that the band gap is substantially reduced, frontier states increasingly localize on opposite sides of the SAM, and this polarization in several instances is in the direction opposite to the polarization of the overall charge density. This behavior can be analyzed by analogy to inorganic semiconductor quantum-wells, which, as the SAMs studied here, can be regarded as semiperiodic systems. There, similar observations are made under the influence of a, typically external, electric field and are known as the quantum-confined Stark effect. Without any external pertu

SUBMITTER: Rissner F 

PROVIDER: S-EPMC3217729 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature