Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations
Texte intégral
Figure
Documents relatifs
Energy region of allowed bands of the infinite crystal is thus preserved in the semi-infinite crystal, only the wave functions are modified near the surface by the
- We apply here the histogram method to the study of the electronic density of states of an impurity band in a semiconductor in the tight binding approximation.. The
Adsorption energy E ads as a function of vertical distance d for PTCDA on Cu(111), Ag(111) and Au(111) employing the DFT þ vdW surf method.. The distance d is evaluated with respect
The calculation shows that the oxygen orbitals do not contribute much to the highest valence bands and the lowest conduction bands of this crystal, so that these bands, in
In this analysis, we remove regions with IRAS 100 µm emis- sion higher than 10 MJy/sr which is optimal, as will be shown in Sect. Figure 4 shows the variations of the calibration
L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des
Pour finir, mentionnons que cette approche bas´ee sur la s´eparation lin´eaire de l’interaction ´electronique pr´esente deux avantages pratiques sur l’approche de la
L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des
