Perovskite Solar Modules In article number 2211593, Yang Wang, Yanlin Song, and co-workers propose a strategy of vapor-assisted defect passivation to manage defects in perovskite solar modules. CS2 can strongly coordinate with undercoordinated Pb2+ passivate iodide vacancy defects, resulting remarkable enhancement the device efficiency (25.20% for 0.08 cm2 20.66% 40.6 cm2).

Our results validate the use of independent DFT predicted BE shifts for defect identification and constraining ambient pressure XPS observations for Me-Nx moieties in pyrolyzed carbon based ORR electrocatalysts. This supports the understanding of such catalysts as vacancy-and-substitution defects in a graphene-like matrix.

Similar effects of metal and boron vacancies on phonon scattering lattice thermal conductivity $({\ensuremath{\kappa}}_{l})$ ${\mathrm{ZrB}}_{2}$ ${\mathrm{HfB}}_{2}$ are reported. These defects challenge the conventional understanding that associates larger impacts to bigger defects. We find underlying reason be a strong local perturbation caused by vacancy substantially changes interatomic fo...

Localized nonlinear modes, or solitons, are obtained for the two-dimensional nonlinear Schrödinger equation with various external potentials that possess large variations from periodicity, i.e., vacancy defects, edge dislocations, and quasicrystal structure. The solitons are obtained by employing a spectral fixed-point computational scheme. Investigation of soliton evolution by direct numerical...

A multilength scale method based on asymptotic expansion homogenization (AEH) is developed to compute minimum energy configurations of ensembles of atoms at the fine length scale and the corresponding mechanical response of the material at the coarse length scale. This multiscale theory explicitly captures heterogeneity in microscopic atomic motion in crystalline materials, attributed, for exam...

All material supplied via Aaltodoc is protected by copyright and other intellectual property rights, and duplication or sale of all or part of any of the repository collections is not permitted, except that material may be duplicated by you for your research use or educational purposes in electronic or print form. You must obtain permission for any other use. Electronic or print copies may not ...

Density functional theory calculations were employed to investigate the structure and energetics of vacancy defects on 84 MXene surfaces, composed different M (Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, or W), X (carbon nitrogen), T (oxygen fluorine), atomic layer stacking (ABC ABA) combinations. Structurally, we found that, in most cases, effect presence surrounding atoms is push them away from vacant sit...