Charge transfer and electronic mobility.

Electronic structure and charge transfer in 3C- and 4H-SiC

We utilized a local density functional potential, the linear combination of atomic orbital (LCAO) method, and the BZW procedure to study the electronic structure of 3Cand 4H-SiC. We present the calculated energy bands, band-gaps, effective masses of n-type carriers, and critical point transition energies. There is good agreement between the calculated electronic properties and experimental resu...

Charge transfer and electronic doping in nitrogen-doped graphene

Understanding the modification of the graphene's electronic structure upon doping is crucial for enlarging its potential applications. We present a study of nitrogen-doped graphene samples on SiC(000) combining angle-resolved photoelectron spectroscopy, scanning tunneling microscopy and spectroscopy and X-ray photoelectron spectroscopy (XPS). The comparison between tunneling and angle-resolved ...

Molecular excited states: accurate calculation of relative energies and electronic coupling between charge transfer and non-charge transfer states.

We show for a series of six small donor-acceptor dyads that the energy difference between non-charge transfer (non-CT) and charge transfer (CT) excited states, as well as the squares of the electronic couplings between these states, can be predicted from first-principles using variational orbital adapted configuration interaction singles (VOA-CIS) theory. VOA-CIS correctly predicts the observed...

Ultrafast photo-induced charge transfer unveiled by two-dimensional electronic

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors.

Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CT-exciton electronic couplings between CT states and excitons is presented. This method is applied to two organic heterodimers to obtain their CT-exciton coupling and...