Electronic band alignment at CuGaS2 chalcopyrite interfaces

Evolution of the band alignment at polar oxide interfaces

Band alignment at metal/organic and metal/oxide/organic interfaces

Charge injection at metal/organic interfaces dictates the performance, lifetime, and stability of organic electronic devices. We demonstrate that interface dipole theory, originally developed to describe Schottky contacts at metal/semiconductor interfaces, can also accurately describe the injection barriers in real organic electronic devices. It is found that theoretically predicted hole inject...

Ab-initio vibrational properties of transition metal chalcopyrite alloys determined as high-efficiency intermediate-band photovoltaic materials

In this work, we present frozen phonon and linear response ab-initio research into the vibrational properties of the CuGaS2 chalcopyrite and transition metal substituted (CuGaS2)M alloys. These systems are potential candidates for developing a novel solar-cell material with enhanced optoelectronic properties based in the implementation of the intermediate-band concept. We have previously carrie...

Band alignment at organic-inorganic semiconductor interfaces: a-NPD and CuPc on InP„110..

We present a photoemission study of the electronic properties of organic-inorganic semiconductor heterojunctions formed between the two hole transport materials, N,N8-diphenyl-N, N8-bis~1-naphthyl!-1-18biphenyl-4,49diamine ~a-NPD! and copper-phthalocyanine ~CuPc!, and InP~110!. The highest occupied molecular orbital of a-NPD ~CuPc! is found to be 0.2 eV below ~0.2 eV above! the InP valence band...

Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches

Modern quasiparticle theory based on hybrid functionals and the GW approximation yields electronic band structures with a high accuracy for silicon but also for oxides applied as transparent electrodes or layers in solar cells. The quasiparticle electronic structures are used to derive natural band discontinuities applying two different methods, a modified Tersoff method for the branch-point en...