Sulphur and selenium are group VIA elements that are isovalent to oxygen, but have higher valence p orbital energies than O (the first ionization energies of S and Se are 10.3625and 9.75 eV26respectively, lower than the first ionization energy of O 13.62 eV)27. Therefore, substituting S or ...
Upon charge transfer, the corresponding electric field locally shifts the HOMO, LUMO and vacuum levels by the same amount. The induced dipole, as a result of charge transfer, is sufficient enough to pin the HOMO to the Fermi level minimizing the energy barrier between electrode and organic ...
HOMO-LUMO levels of PAZ-Car-TPA and its mixture with HCl, H2SO4, p-toluenesulfonic acid, PEDOT:PSS and water were analyzed by cyclic voltammetry and quantum mechanical calculations using Density Functional Theory method.doi:10.1016/j.electacta.2016.01.107elsevier...
The electronic properties of pristine, Ti, Zr and F incorporated $\alpha$-MoO$_3$ nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. $\alpha$-MoO$_3$ nanostructures can be fine-tuned with suitable substitution impurity to improve the adsorption ...
Probing the Electronic Structure of Early Transition-Metal Oxide Clusters: Polyhedral Cages of (V2O5)n- (n = 2−4) and (M2O5)2- (M = Nb, Ta) Very high electron affinities and large HOMO−LUMO gaps are observed for all the (V2O5)n clusters. The HOMO−LUMO gaps of (V2O5)n...
The carriers move closer to the center energy levels of the HOMO or LUMO distributions, which increases the hopping rate for charge transport and results in an increase of charge carrier mobility. The electrons are the majority charge carriers, and both the holes and electrons can be dramatically...
Figure S2: HOMO (M1) and LUMO (A1) for CuMoO3(p2c). Figure S3: Calculated partial DOS for P32-CuMoO3(p2c). Figure S4: Calculated partial DOS of O and N atoms at independent crystallographic positions. Figure S5: Frequency-dependent refractive indices n (left) and birefringence Δn (...