In standard procedure, the interaction of valence electrons with ionic core is described using the projector augmented wave (PAW) method21, and the wave function of the valence electron is unfolded by plane wave basis using a cutoff energy of 400 eV14. Scientific Reports | 6:37425 | DOI:...
In the conventional semiconductor (p-n junction) solar cell (Fig. 4a), a semiconducting material absorbs photons with energies above the band gap and promotes electrons from the valence band to the conduction band. The generated hole and electron carriers are separated to the contacts due to ...
stationary points of the PES by a sophisticated composite focal-point analysis (FPA)18 approach considering extrapolation to the complete basis set limits, electron correlation beyond the 'gold-standard' CCSD(T) method, correlation of all the electrons (core and valence) and scalar relativistic ...
Calculation of the total mainly composed of the density of states (DOS) by O 2p orbital, which is osfimSiiOlar2 indicates that the valence band maximum is to the situation for some common oxide sem- iconductors (Figure S10). It is reasonable to introduce some widely known metal oxides ...
whereUis the internal energy of the supercell,Pis the hydrostatic pressure, andVis the volume of the supercell. The total enthalpy per formula unit (\(H_{{\mathrm{tot}}}\)/f.u.) of the structures relaxed fromPm\(\bar 3\)m,Pnma,R3c,andR3mare in the range of −99.406 to −99...
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 valid strong THz absorption at 1.58 THz was probed in the organic-inorganic hybrid perovskite thin film, CH3NH3PbI3, fabricated by sequential vacuum evaporation method. In usual solution-based methods such as 2-step solution and antisolvent, we ob
Figure 3c shows the HR-TEM image of CuMnOS. Different lattice fringes belonging to different grains were observed, indicating the nature of nanoparticles. Figure 3d shows the selected area electron diffraction (SAED) pattern of CuMnOS-3. The ring patterns from the (102), (103), (110) and ...
In standard procedure, the interaction of valence electrons with ionic core is described using the projector augmented wave (PAW) method21, and the wave function of the valence electron is unfolded by plane wave basis using a cutoff energy of 400 eV14. Scientific Reports | 6:37425 | DOI:...
Figure 3c shows the HR-TEM image of CuMnOS. Different lattice fringes belonging to different grains were observed, indicating the nature of nanoparticles. Figure 3d shows the selected area electron diffraction (SAED) pattern of CuMnOS-3. The ring patterns from the (102), (103), (110) ...