Predicted Superconductivity in the Electride Li5C Abstract: Superconductivity under pressure is a very important research path for finding new superconductors, and electrides have been shown to present superconductivity under pressure. In the present work, using […]
Encapsulation of collagenase within biomimetically mineralized metal-organic frameworks: designing biocomposites to prevent collagen degradation Abstract: A growing class of multifunctional porous materials termed metal-organic frameworks (MOFs) has attracted attention for immobilization of biomolecules via self-assembly of […]
Stability of rolled-up GaAs nanotubes Abstract: This work presents a theoretical study of gallium arsenide (GaAs) nanotubes obtained from the (100), (110) and (111) crystal planes of zincblende structure in order to evaluate the electronic […]
Nb2O5 hole blocking layer for hysteresis-free perovskite solar cells Abstract: Perovskite solar cells have attracted attention due its high conversion efficiency and low cost. In this work, Nb2O5 is used as, an alternative compact hole […]
Theoretical Study of the Stoichiometric and Reduced Ce-Doped TiO2 Anatase (001) Surfaces Abstract: The effects of Ce doping (2.6%) on the oxygen vacancy (V-O) formation energy (Et) and the electronic structure of the anatase TiO2(001) surface […]
Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes Abstract: Single-walled armchair and zigzag ZnO nanotubes (SWZnONTs) have been studied via periodic computational simulations based on density functional theory with the B3LYP, HSE06, PBE0, […]
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