CH3NH3PbI3 (referred to throughout this paper as perovskite), on excitation at energies that significantly exceed the lowest exciton transition, hot electrons and holes are created followed by thermalization via fast cascading6 into bound and/or free carriers at the conduction and valence band ...
liquid ammonia is the most commonly studied, and best known, non-aqueous ionizing solvent. the most notable property of this compound is its ability to dissolve alkali metals to form strongly coloured, electrically conductive solutions that contain solved electrons. besides these notable solutions, ...
Both our calculations and earlier studies11,14,15 based on DFT suggested that the effective mass of holes is larger than that of electrons. However, a recent study by using the quasiparticle self-consistent GW approximation (QSGW) shows that DFT poorly describes valence band dispersions of these...
The ionic cores were represented with projector-augmented wave (PAW) potentials [53,54] and, in particular, 2s22p4 electrons for O, 5s25p2 electrons for Sn, 3d104p2 electrons for Zn, and 5s25p1 electrons for In were treated as valence electrons. The long-range interactions were taken ...
In addition to the above high-valence MILs, alkali metal ions, especially lithium (Li), have also been introduced into PILs to increase NH3absorption performance. Shang et al. [41] prepared novel sorbents that simultaneously incorporate acidic protons into cations and Li+ions into anions. The so...
Thus, if on the one hand, relativistic effects stabilize the CH3NH3PbI3 material towards oxidation, by inducing a deeper valence band edge, on the other hand, they also increase the material band-gap compared to CH3NH3SnI3, due to the valence band energy downshift (,0.7 eV) being only ...
ground-state K-S energy that comprises all the interaction terms including the Hartree energy, the external interaction energy between the nucleus and electrons, and the exchange-correlation energy. Thus, the computed value QTAIM can be viewed as the overall K-S energy difference between the otwf...
The ionic cores were represented with projector-augmented wave (PAW) potentials [53,54] and, in particular, 2s22p4 electrons for O, 5s25p2 electrons for Sn, 3d104p2 electrons for Zn, and 5s25p1 electrons for In were treated as valence electrons. The long-range interactions were taken ...
(increased surface Brønsted and Lewis acidity sites) play an important role for the catalyst's activity For acid pre-treatment of cordierite, which enlarged the BET surface area and pore volume of the catalysts significantly; SiO2 shifted the V valence from V5+ to V4+ and increased ...
respectively. These electrons and holes are collected at the cathode and anode, respectively and generates a voltage. TheJscof 39.72 mA/cm2,Vocof 0.66 V,FFof 69.82%, andPCEof 18.31% are obtained. TheJscof the device depends upon the absorption coefficient, thickness and mobility of the activ...